[3-chloro-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;3-[4-[2-[4-[2-(4-methoxyphenyl)ethynyl]-2-methylphenyl]ethynyl]phenoxy]propyl prop-2-enoate

C61H55ClO10 — CID 163219429

IUPAC[3-chloro-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;3-[4-[2-[4-[2-(4-methoxyphenyl)ethynyl]-2-methylphenyl]ethynyl]phenoxy]propyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(C#Cc3ccc(OC)cc3)c(Cl)c2)cc1.C=CC(=O)OCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(OC)cc3)cc2C)cc1
InChIInChI=1S/C31H29ClO6.C30H26O4/c1-3-30(33)37-21-7-5-4-6-20-36-27-17-13-25(14-18-27)31(34)38-28-19-12-24(29(32)22-28)11-8-23-9-15-26(35-2)16-10-23;1-4-30(31)34-21-5-20-33-29-18-12-25(13-19-29)8-14-27-15-9-26(22-23(27)2)7-6-24-10-16-28(32-3)17-11-24/h3,9-10,12-19,22H,1,4-7,20-21H2,2H3;4,9-13,15-19,22H,1,5,20-21H2,2-3H3
InChIKeyKRLOXZHCJFYSBY-UHFFFAOYSA-N
MW983.55 g/mol
LogP11.94
Rot. Bonds19

About [3-chloro-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;3-[4-[2-[4-[2-(4-methoxyphenyl)ethynyl]-2-methylphenyl]ethynyl]phenoxy]propyl prop-2-enoate

[3-chloro-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;3-[4-[2-[4-[2-(4-methoxyphenyl)ethynyl]-2-methylphenyl]ethynyl]phenoxy]propyl prop-2-enoate (PubChem CID 163219429) has the molecular formula C61H55ClO10 and a molecular weight of 983.55 g/mol. Its IUPAC name is [3-chloro-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;3-[4-[2-[4-[2-(4-methoxyphenyl)ethynyl]-2-methylphenyl]ethynyl]phenoxy]propyl prop-2-enoate.

Molecular Properties

Compound Name[3-chloro-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;3-[4-[2-[4-[2-(4-methoxyphenyl)ethynyl]-2-methylphenyl]ethynyl]phenoxy]propyl prop-2-enoate
PubChem CID163219429
Molecular FormulaC61H55ClO10
Molecular Weight983.55 g/mol
Exact Mass982.35
IUPAC Name[3-chloro-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;3-[4-[2-[4-[2-(4-methoxyphenyl)ethynyl]-2-methylphenyl]ethynyl]phenoxy]propyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(C#Cc3ccc(OC)cc3)c(Cl)c2)cc1.C=CC(=O)OCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(OC)cc3)cc2C)cc1
InChIInChI=1S/C31H29ClO6.C30H26O4/c1-3-30(33)37-21-7-5-4-6-20-36-27-17-13-25(14-18-27)31(34)38-28-19-12-24(29(32)22-28)11-8-23-9-15-26(35-2)16-10-23;1-4-30(31)34-21-5-20-33-29-18-12-25(13-19-29)8-14-27-15-9-26(22-23(27)2)7-6-24-10-16-28(32-3)17-11-24/h3,9-10,12-19,22H,1,4-7,20-21H2,2H3;4,9-13,15-19,22H,1,5,20-21H2,2-3H3
InChIKeyKRLOXZHCJFYSBY-UHFFFAOYSA-N
XLogP11.94
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500983.55
LogP ≤ 511.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [3-chloro-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;3-[4-[2-[4-[2-(4-methoxyphenyl)ethynyl]-2-methylphenyl]ethynyl]phenoxy]propyl prop-2-enoate with MolForge

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Related Compounds

[4-(4-methoxyphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59668546
5-[4-[2-[3-methyl-4-[2-[4-(2-prop-2-enoyloxyethoxy)phenyl]ethynyl]phenyl]ethyl]phenoxy]pentyl prop-2-enoate
CID 134172173
3-[4-[2-[2-methyl-4-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]phenyl]ethynyl]cyclohexa-1,3-dien-1-yl]oxypropyl prop-2-enoate
CID 90231768
4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 23516352
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
bis[2-chloro-4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl] benzene-1,4-dicarboxylate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(8-prop-2-enoyloxyoctoxycarbonyloxy)benzoyl]oxyphenyl] 4-(8-prop-2-enoyloxyoctoxycarbonyloxy)benzoate;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 160744420
7-[4-[2-[3-ethyl-4-[2-[4-(5-prop-2-enoyloxypentoxy)phenyl]ethynyl]phenyl]ethynyl]phenoxy]heptyl prop-2-enoate
CID 59872048
[4-[2-[4-[2-(2-fluoroprop-2-enoyloxy)ethoxy]phenyl]ethynyl]-2-methylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 139409102
[4-[2-(4-propylphenyl)ethynyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 118423674
ethane;[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 145125314
[7-methyl-6-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxynaphthalen-2-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 122665042
ethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 144596343

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;3-[4-[2-[4-[2-(4-methoxyphenyl)ethynyl]-2-methylphenyl]ethynyl]phenoxy]propyl prop-2-enoate?
The IUPAC name of [3-chloro-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;3-[4-[2-[4-[2-(4-methoxyphenyl)ethynyl]-2-methylphenyl]ethynyl]phenoxy]propyl prop-2-enoate (CID 163219429) is [3-chloro-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;3-[4-[2-[4-[2-(4-methoxyphenyl)ethynyl]-2-methylphenyl]ethynyl]phenoxy]propyl prop-2-enoate.
What is the SMILES notation for [3-chloro-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;3-[4-[2-[4-[2-(4-methoxyphenyl)ethynyl]-2-methylphenyl]ethynyl]phenoxy]propyl prop-2-enoate?
The canonical SMILES for [3-chloro-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;3-[4-[2-[4-[2-(4-methoxyphenyl)ethynyl]-2-methylphenyl]ethynyl]phenoxy]propyl prop-2-enoate is C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(C#Cc3ccc(OC)cc3)c(Cl)c2)cc1.C=CC(=O)OCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(OC)cc3)cc2C)cc1.
What is the InChIKey of [3-chloro-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;3-[4-[2-[4-[2-(4-methoxyphenyl)ethynyl]-2-methylphenyl]ethynyl]phenoxy]propyl prop-2-enoate?
The InChIKey is KRLOXZHCJFYSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClO6.C30H26O4/c1-3-30(33)37-21-7-5-4-6-20-36-27-17-13-25(14-18-27)31(34)38-28-19-12-24(29(32)22-28)11-8-23-9-15-26(35-2)16-10-23;1-4-30(31)34-21-5-20-33-29-18-12-25(13-19-29)8-14-27-15-9-26(22-23(27)2)7-6-24-10-16-28(32-3)17-11-24/h3,9-10,12-19,22H,1,4-7,20-21H2,2H3;4,9-13,15-19,22H,1,5,20-21H2,2-3H3.
What are the key properties of [3-chloro-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;3-[4-[2-[4-[2-(4-methoxyphenyl)ethynyl]-2-methylphenyl]ethynyl]phenoxy]propyl prop-2-enoate?
[3-chloro-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;3-[4-[2-[4-[2-(4-methoxyphenyl)ethynyl]-2-methylphenyl]ethynyl]phenoxy]propyl prop-2-enoate has a molecular weight of 983.55 g/mol, XLogP of 11.94, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;3-[4-[2-[4-[2-(4-methoxyphenyl)ethynyl]-2-methylphenyl]ethynyl]phenoxy]propyl prop-2-enoate is sourced from PubChem (CID 163219429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).