[7-methyl-6-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxynaphthalen-2-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate

C37H34O10 — CID 122665042

IUPAC[7-methyl-6-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxynaphthalen-2-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate
SMILESC=CC(=O)OCCCOc1ccc(C(=O)Oc2ccc3cc(OC(=O)c4ccc(OCCCOC(=O)C=C)cc4)c(C)cc3c2)cc1
InChIInChI=1S/C37H34O10/c1-4-34(38)44-20-6-18-42-30-13-8-26(9-14-30)36(40)46-32-17-12-28-24-33(25(3)22-29(28)23-32)47-37(41)27-10-15-31(16-11-27)43-19-7-21-45-35(39)5-2/h4-5,8-17,22-24H,1-2,6-7,18-21H2,3H3
InChIKeyCRQAYDMDELYKRP-UHFFFAOYSA-N
MW638.67 g/mol
LogP6.58
Rot. Bonds16

About [7-methyl-6-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxynaphthalen-2-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate

[7-methyl-6-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxynaphthalen-2-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate (PubChem CID 122665042) has the molecular formula C37H34O10 and a molecular weight of 638.67 g/mol. Its IUPAC name is [7-methyl-6-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxynaphthalen-2-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate.

Molecular Properties

Compound Name[7-methyl-6-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxynaphthalen-2-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate
PubChem CID122665042
Molecular FormulaC37H34O10
Molecular Weight638.67 g/mol
Exact Mass638.22
IUPAC Name[7-methyl-6-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxynaphthalen-2-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate
SMILESC=CC(=O)OCCCOc1ccc(C(=O)Oc2ccc3cc(OC(=O)c4ccc(OCCCOC(=O)C=C)cc4)c(C)cc3c2)cc1
InChIInChI=1S/C37H34O10/c1-4-34(38)44-20-6-18-42-30-13-8-26(9-14-30)36(40)46-32-17-12-28-24-33(25(3)22-29(28)23-32)47-37(41)27-10-15-31(16-11-27)43-19-7-21-45-35(39)5-2/h4-5,8-17,22-24H,1-2,6-7,18-21H2,3H3
InChIKeyCRQAYDMDELYKRP-UHFFFAOYSA-N
XLogP6.58
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.67
LogP ≤ 56.58
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'}

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Related Compounds

ethane;[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 145125314
[4-(4-prop-2-enoyloxybutoxy)phenyl] 3-methyl-4-[4-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxybenzoyl]oxybenzoate
CID 169077993
[2-methyl-4-[1-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethenoxy]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 144875477
[2-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-hydroxybenzoate
CID 142223934
[3-methyl-4-[6-(3-prop-2-enoyloxypropoxycarbonyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(3-prop-2-enoyloxypropoxycarbonyloxy)naphthalene-2-carboxylate
CID 59582788
[2-methyl-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-hydroxybenzoate
CID 58640515
[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 162149365
methane;[3-methyl-4-[4-(4-propanoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 158354481
[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoylperoxybutoxy)benzoate
CID 137394835
[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[3-[(3Z)-hexa-1,3-dien-3-yl]oxypropoxy]benzoate
CID 145268305
[2-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-phenylbenzoate
CID 118880201
(6-formylnaphthalen-2-yl) 4-(3-prop-2-enoyloxypropoxy)benzoate;1-methoxy-2,4-dimethylbenzene
CID 144875479

Frequently Asked Questions

What is the IUPAC name of [7-methyl-6-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxynaphthalen-2-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate?
The IUPAC name of [7-methyl-6-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxynaphthalen-2-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate (CID 122665042) is [7-methyl-6-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxynaphthalen-2-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate.
What is the SMILES notation for [7-methyl-6-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxynaphthalen-2-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate?
The canonical SMILES for [7-methyl-6-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxynaphthalen-2-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate is C=CC(=O)OCCCOc1ccc(C(=O)Oc2ccc3cc(OC(=O)c4ccc(OCCCOC(=O)C=C)cc4)c(C)cc3c2)cc1.
What is the InChIKey of [7-methyl-6-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxynaphthalen-2-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate?
The InChIKey is CRQAYDMDELYKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34O10/c1-4-34(38)44-20-6-18-42-30-13-8-26(9-14-30)36(40)46-32-17-12-28-24-33(25(3)22-29(28)23-32)47-37(41)27-10-15-31(16-11-27)43-19-7-21-45-35(39)5-2/h4-5,8-17,22-24H,1-2,6-7,18-21H2,3H3.
What are the key properties of [7-methyl-6-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxynaphthalen-2-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate?
[7-methyl-6-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxynaphthalen-2-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate has a molecular weight of 638.67 g/mol, XLogP of 6.58, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [7-methyl-6-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxynaphthalen-2-yl] 4-(3-prop-2-enoyloxypropoxy)benzoate is sourced from PubChem (CID 122665042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).