[3-methoxycarbonyl-4-[6-(1-prop-2-enoyloxyethoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(1-prop-2-enoyloxyethoxy)naphthalene-2-carboxylate

C40H32O12 — CID 67961749

IUPAC[3-methoxycarbonyl-4-[6-(1-prop-2-enoyloxyethoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(1-prop-2-enoyloxyethoxy)naphthalene-2-carboxylate
SMILESC=CC(=O)OC(C)Oc1ccc2cc(C(=O)Oc3ccc(OC(=O)c4ccc5cc(OC(C)OC(=O)C=C)ccc5c4)c(C(=O)OC)c3)ccc2c1
InChIInChI=1S/C40H32O12/c1-6-36(41)49-23(3)47-31-14-12-25-18-29(10-8-27(25)20-31)38(43)51-33-16-17-35(34(22-33)40(45)46-5)52-39(44)30-11-9-28-21-32(15-13-26(28)19-30)48-24(4)50-37(42)7-2/h6-24H,1-2H2,3-5H3
InChIKeyNAOHENJMUPGIKK-UHFFFAOYSA-N
MW704.68 g/mol
LogP7.13
Rot. Bonds13

About [3-methoxycarbonyl-4-[6-(1-prop-2-enoyloxyethoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(1-prop-2-enoyloxyethoxy)naphthalene-2-carboxylate

[3-methoxycarbonyl-4-[6-(1-prop-2-enoyloxyethoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(1-prop-2-enoyloxyethoxy)naphthalene-2-carboxylate (PubChem CID 67961749) has the molecular formula C40H32O12 and a molecular weight of 704.68 g/mol. Its IUPAC name is [3-methoxycarbonyl-4-[6-(1-prop-2-enoyloxyethoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(1-prop-2-enoyloxyethoxy)naphthalene-2-carboxylate.

Molecular Properties

Compound Name[3-methoxycarbonyl-4-[6-(1-prop-2-enoyloxyethoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(1-prop-2-enoyloxyethoxy)naphthalene-2-carboxylate
PubChem CID67961749
Molecular FormulaC40H32O12
Molecular Weight704.68 g/mol
Exact Mass704.19
IUPAC Name[3-methoxycarbonyl-4-[6-(1-prop-2-enoyloxyethoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(1-prop-2-enoyloxyethoxy)naphthalene-2-carboxylate
SMILESC=CC(=O)OC(C)Oc1ccc2cc(C(=O)Oc3ccc(OC(=O)c4ccc5cc(OC(C)OC(=O)C=C)ccc5c4)c(C(=O)OC)c3)ccc2c1
InChIInChI=1S/C40H32O12/c1-6-36(41)49-23(3)47-31-14-12-25-18-29(10-8-27(25)20-31)38(43)51-33-16-17-35(34(22-33)40(45)46-5)52-39(44)30-11-9-28-21-32(15-13-26(28)19-30)48-24(4)50-37(42)7-2/h6-24H,1-2H2,3-5H3
InChIKeyNAOHENJMUPGIKK-UHFFFAOYSA-N
XLogP7.13
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500704.68
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate
CID 21353450
[3-methyl-4-[4-(1-prop-2-enoyloxyethoxycarbonyloxy)benzoyl]oxyphenyl] 4-(1-prop-2-enoyloxyethoxycarbonyloxy)benzoate
CID 67738289
methyl 5-(4-ethylbenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 154605424
methyl 5-(4-dodecoxybenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 167242789
[3-methoxy-4-[6-(prop-2-enoyloxymethoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(prop-2-enoyloxymethoxy)naphthalene-2-carboxylate
CID 59181128
[3-acetyl-4-[6-(2-methylprop-2-enoyloxymethoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(prop-2-enoyloxymethoxy)naphthalene-2-carboxylate
CID 59181104
[3-propanoyl-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
CID 59582800
bis(2-methoxycarbonylphenyl) naphthalene-2,6-dicarboxylate
CID 139985709
[3-methyl-4-[6-(3-prop-2-enoyloxypropoxycarbonyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(3-prop-2-enoyloxypropoxycarbonyloxy)naphthalene-2-carboxylate
CID 59582788
(2,3-dimethylphenyl) 6-[1-[6-(2,3-dimethylphenoxy)carbonylnaphthalen-2-yl]oxyethoxy]naphthalene-2-carboxylate
CID 141401303
methyl 2,5-bis[3-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]propanoyloxy]benzoate
CID 134472267
bis[2-methoxycarbonyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] cyclopentane-1,3-dicarboxylate
CID 130217456

Frequently Asked Questions

What is the IUPAC name of [3-methoxycarbonyl-4-[6-(1-prop-2-enoyloxyethoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(1-prop-2-enoyloxyethoxy)naphthalene-2-carboxylate?
The IUPAC name of [3-methoxycarbonyl-4-[6-(1-prop-2-enoyloxyethoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(1-prop-2-enoyloxyethoxy)naphthalene-2-carboxylate (CID 67961749) is [3-methoxycarbonyl-4-[6-(1-prop-2-enoyloxyethoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(1-prop-2-enoyloxyethoxy)naphthalene-2-carboxylate.
What is the SMILES notation for [3-methoxycarbonyl-4-[6-(1-prop-2-enoyloxyethoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(1-prop-2-enoyloxyethoxy)naphthalene-2-carboxylate?
The canonical SMILES for [3-methoxycarbonyl-4-[6-(1-prop-2-enoyloxyethoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(1-prop-2-enoyloxyethoxy)naphthalene-2-carboxylate is C=CC(=O)OC(C)Oc1ccc2cc(C(=O)Oc3ccc(OC(=O)c4ccc5cc(OC(C)OC(=O)C=C)ccc5c4)c(C(=O)OC)c3)ccc2c1.
What is the InChIKey of [3-methoxycarbonyl-4-[6-(1-prop-2-enoyloxyethoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(1-prop-2-enoyloxyethoxy)naphthalene-2-carboxylate?
The InChIKey is NAOHENJMUPGIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32O12/c1-6-36(41)49-23(3)47-31-14-12-25-18-29(10-8-27(25)20-31)38(43)51-33-16-17-35(34(22-33)40(45)46-5)52-39(44)30-11-9-28-21-32(15-13-26(28)19-30)48-24(4)50-37(42)7-2/h6-24H,1-2H2,3-5H3.
What are the key properties of [3-methoxycarbonyl-4-[6-(1-prop-2-enoyloxyethoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(1-prop-2-enoyloxyethoxy)naphthalene-2-carboxylate?
[3-methoxycarbonyl-4-[6-(1-prop-2-enoyloxyethoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(1-prop-2-enoyloxyethoxy)naphthalene-2-carboxylate has a molecular weight of 704.68 g/mol, XLogP of 7.13, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxycarbonyl-4-[6-(1-prop-2-enoyloxyethoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(1-prop-2-enoyloxyethoxy)naphthalene-2-carboxylate is sourced from PubChem (CID 67961749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).