methyl 2-[4-[6-[2,3-bis[6-[4-(3-methoxy-3-oxoprop-1-en-2-yl)phenoxy]hexoxy]propoxy]hexoxy]phenyl]prop-2-enoate

C51H68O12 — CID 18767093

IUPACmethyl 2-[4-[6-[2,3-bis[6-[4-(3-methoxy-3-oxoprop-1-en-2-yl)phenoxy]hexoxy]propoxy]hexoxy]phenyl]prop-2-enoate
SMILESC=C(C(=O)OC)c1ccc(OCCCCCCOCC(COCCCCCCOc2ccc(C(=C)C(=O)OC)cc2)OCCCCCCOc2ccc(C(=C)C(=O)OC)cc2)cc1
InChIInChI=1S/C51H68O12/c1-39(49(52)55-4)42-19-25-45(26-20-42)60-33-15-9-7-13-31-58-37-48(63-36-18-12-11-17-35-62-47-29-23-44(24-30-47)41(3)51(54)57-6)38-59-32-14-8-10-16-34-61-46-27-21-43(22-28-46)40(2)50(53)56-5/h19-30,48H,1-3,7-18,31-38H2,4-6H3
InChIKeyBOHUHDPICBUJHP-UHFFFAOYSA-N
MW873.09 g/mol
LogP9.88
Rot. Bonds35

About methyl 2-[4-[6-[2,3-bis[6-[4-(3-methoxy-3-oxoprop-1-en-2-yl)phenoxy]hexoxy]propoxy]hexoxy]phenyl]prop-2-enoate

methyl 2-[4-[6-[2,3-bis[6-[4-(3-methoxy-3-oxoprop-1-en-2-yl)phenoxy]hexoxy]propoxy]hexoxy]phenyl]prop-2-enoate (PubChem CID 18767093) has the molecular formula C51H68O12 and a molecular weight of 873.09 g/mol. Its IUPAC name is methyl 2-[4-[6-[2,3-bis[6-[4-(3-methoxy-3-oxoprop-1-en-2-yl)phenoxy]hexoxy]propoxy]hexoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[4-[6-[2,3-bis[6-[4-(3-methoxy-3-oxoprop-1-en-2-yl)phenoxy]hexoxy]propoxy]hexoxy]phenyl]prop-2-enoate
PubChem CID18767093
Molecular FormulaC51H68O12
Molecular Weight873.09 g/mol
Exact Mass872.47
IUPAC Namemethyl 2-[4-[6-[2,3-bis[6-[4-(3-methoxy-3-oxoprop-1-en-2-yl)phenoxy]hexoxy]propoxy]hexoxy]phenyl]prop-2-enoate
SMILESC=C(C(=O)OC)c1ccc(OCCCCCCOCC(COCCCCCCOc2ccc(C(=C)C(=O)OC)cc2)OCCCCCCOc2ccc(C(=C)C(=O)OC)cc2)cc1
InChIInChI=1S/C51H68O12/c1-39(49(52)55-4)42-19-25-45(26-20-42)60-33-15-9-7-13-31-58-37-48(63-36-18-12-11-17-35-62-47-29-23-44(24-30-47)41(3)51(54)57-6)38-59-32-14-8-10-16-34-61-46-27-21-43(22-28-46)40(2)50(53)56-5/h19-30,48H,1-3,7-18,31-38H2,4-6H3
InChIKeyBOHUHDPICBUJHP-UHFFFAOYSA-N
XLogP9.88
TPSA134.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds35
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.09
LogP ≤ 59.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,3-bis[6-[4-(3-methoxy-3-oxoprop-1-en-2-yl)phenoxy]hexanoyloxy]propyl 6-[4-(3-methoxy-3-oxoprop-1-en-2-yl)phenoxy]hexanoate
CID 18767094
8-[2,3-bis[8-[2-(4-fluorophenyl)prop-2-enoyloxy]octoxy]propoxy]octyl 2-(4-fluorophenyl)prop-2-enoate
CID 18767070
10-[2,3-bis[10-[2-(4-cyanophenyl)prop-2-enoyloxy]decoxy]propoxy]decyl 2-(4-cyanophenyl)prop-2-enoate
CID 18767125
methyl 3-[4-[7-[2,3-bis[7-[4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]heptoxy]propoxy]heptoxy]phenyl]prop-2-enoate
CID 54124536
ethyl 2-[4-[11-[3-[11-[4-(3-ethoxy-3-oxoprop-1-en-2-yl)phenoxy]undecoxy]propoxy]undecoxy]phenyl]prop-2-enoate
CID 70191731
8-[(2S)-2-(7-carboxyheptoxy)-3-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]propoxy]octanoic acid
CID 168985442
methyl (2S)-2-[(4-hexoxybenzoyl)amino]pentanoate
CID 67361411
5-(1-hexadecoxy-3-phenoxypropan-2-yl)oxypentanoic acid
CID 90243035
4-heptoxy-N-methylbenzamide
CID 3291691
3-decoxy-2-[2-(4-decylphenoxy)ethoxy]propan-1-ol
CID 67744686
[4-(3-butoxy-1,1-difluoropropan-2-yl)phenyl] 4-decoxybenzoate
CID 67785437
4-butoxy-N-hexadecylbenzamide
CID 4936106

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[6-[2,3-bis[6-[4-(3-methoxy-3-oxoprop-1-en-2-yl)phenoxy]hexoxy]propoxy]hexoxy]phenyl]prop-2-enoate?
The IUPAC name of methyl 2-[4-[6-[2,3-bis[6-[4-(3-methoxy-3-oxoprop-1-en-2-yl)phenoxy]hexoxy]propoxy]hexoxy]phenyl]prop-2-enoate (CID 18767093) is methyl 2-[4-[6-[2,3-bis[6-[4-(3-methoxy-3-oxoprop-1-en-2-yl)phenoxy]hexoxy]propoxy]hexoxy]phenyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[4-[6-[2,3-bis[6-[4-(3-methoxy-3-oxoprop-1-en-2-yl)phenoxy]hexoxy]propoxy]hexoxy]phenyl]prop-2-enoate?
The canonical SMILES for methyl 2-[4-[6-[2,3-bis[6-[4-(3-methoxy-3-oxoprop-1-en-2-yl)phenoxy]hexoxy]propoxy]hexoxy]phenyl]prop-2-enoate is C=C(C(=O)OC)c1ccc(OCCCCCCOCC(COCCCCCCOc2ccc(C(=C)C(=O)OC)cc2)OCCCCCCOc2ccc(C(=C)C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 2-[4-[6-[2,3-bis[6-[4-(3-methoxy-3-oxoprop-1-en-2-yl)phenoxy]hexoxy]propoxy]hexoxy]phenyl]prop-2-enoate?
The InChIKey is BOHUHDPICBUJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H68O12/c1-39(49(52)55-4)42-19-25-45(26-20-42)60-33-15-9-7-13-31-58-37-48(63-36-18-12-11-17-35-62-47-29-23-44(24-30-47)41(3)51(54)57-6)38-59-32-14-8-10-16-34-61-46-27-21-43(22-28-46)40(2)50(53)56-5/h19-30,48H,1-3,7-18,31-38H2,4-6H3.
What are the key properties of methyl 2-[4-[6-[2,3-bis[6-[4-(3-methoxy-3-oxoprop-1-en-2-yl)phenoxy]hexoxy]propoxy]hexoxy]phenyl]prop-2-enoate?
methyl 2-[4-[6-[2,3-bis[6-[4-(3-methoxy-3-oxoprop-1-en-2-yl)phenoxy]hexoxy]propoxy]hexoxy]phenyl]prop-2-enoate has a molecular weight of 873.09 g/mol, XLogP of 9.88, 35 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[6-[2,3-bis[6-[4-(3-methoxy-3-oxoprop-1-en-2-yl)phenoxy]hexoxy]propoxy]hexoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 18767093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).