[2-methyl-4-(2-methyl-4-propylphenoxy)carbonylphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate

C38H40O7 — CID 118581891

IUPAC[2-methyl-4-(2-methyl-4-propylphenoxy)carbonylphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
SMILESC=CC(=O)OCCCCCCOc1ccc2cc(C(=O)Oc3ccc(C(=O)Oc4ccc(CCC)cc4C)cc3C)ccc2c1
InChIInChI=1S/C38H40O7/c1-5-11-28-12-18-34(26(3)22-28)44-37(40)31-16-19-35(27(4)23-31)45-38(41)32-14-13-30-25-33(17-15-29(30)24-32)42-20-9-7-8-10-21-43-36(39)6-2/h6,12-19,22-25H,2,5,7-11,20-21H2,1,3-4H3
InChIKeyWQJZURXUHZHBFX-UHFFFAOYSA-N
MW608.73 g/mol
LogP8.52
Rot. Bonds15

About [2-methyl-4-(2-methyl-4-propylphenoxy)carbonylphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate

[2-methyl-4-(2-methyl-4-propylphenoxy)carbonylphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate (PubChem CID 118581891) has the molecular formula C38H40O7 and a molecular weight of 608.73 g/mol. Its IUPAC name is [2-methyl-4-(2-methyl-4-propylphenoxy)carbonylphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-methyl-4-(2-methyl-4-propylphenoxy)carbonylphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
PubChem CID118581891
Molecular FormulaC38H40O7
Molecular Weight608.73 g/mol
Exact Mass608.28
IUPAC Name[2-methyl-4-(2-methyl-4-propylphenoxy)carbonylphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
SMILESC=CC(=O)OCCCCCCOc1ccc2cc(C(=O)Oc3ccc(C(=O)Oc4ccc(CCC)cc4C)cc3C)ccc2c1
InChIInChI=1S/C38H40O7/c1-5-11-28-12-18-34(26(3)22-28)44-37(40)31-16-19-35(27(4)23-31)45-38(41)32-14-13-30-25-33(17-15-29(30)24-32)42-20-9-7-8-10-21-43-36(39)6-2/h6,12-19,22-25H,2,5,7-11,20-21H2,1,3-4H3
InChIKeyWQJZURXUHZHBFX-UHFFFAOYSA-N
XLogP8.52
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.73
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(2,4-dimethylphenyl) 6-(4-prop-2-enoyloxybutoxy)naphthalene-2-carboxylate
CID 90050408
[4-[4-[3,4-bis(6-prop-2-enoyloxyhexoxy)phenyl]but-1-en-2-yloxy]-3-methylphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
CID 58141855
[4-(4-decylphenoxy)carbonyl-2-methylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[2-methyl-4-(4-nonylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate;[2-methyl-4-(4-octylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate
CID 158563934
[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-[(4-octoxyphenoxy)methoxy]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 170546208
[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-(8-prop-2-enoyloxyoctoxy)benzoate
CID 90266071
[4-(4-hexylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate
CID 90265962
[3-hydroxy-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
CID 89003490
4-[6-[3-ethyl-4-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxyphenoxy]carbonylnaphthalen-2-yl]oxybutyl 6-(8-prop-2-enoyloxyoctoxy)naphthalene-2-carboxylate
CID 59181147
[3-propanoyl-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
CID 59582800
[3-methyl-4-[6-(3-prop-2-enoyloxypropoxycarbonyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(3-prop-2-enoyloxypropoxycarbonyloxy)naphthalene-2-carboxylate
CID 59582788
[3-methyl-4-[3-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 3-(6-prop-2-enoyloxyhexoxy)benzoate
CID 122390183

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-(2-methyl-4-propylphenoxy)carbonylphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate?
The IUPAC name of [2-methyl-4-(2-methyl-4-propylphenoxy)carbonylphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate (CID 118581891) is [2-methyl-4-(2-methyl-4-propylphenoxy)carbonylphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate.
What is the SMILES notation for [2-methyl-4-(2-methyl-4-propylphenoxy)carbonylphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate?
The canonical SMILES for [2-methyl-4-(2-methyl-4-propylphenoxy)carbonylphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate is C=CC(=O)OCCCCCCOc1ccc2cc(C(=O)Oc3ccc(C(=O)Oc4ccc(CCC)cc4C)cc3C)ccc2c1.
What is the InChIKey of [2-methyl-4-(2-methyl-4-propylphenoxy)carbonylphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate?
The InChIKey is WQJZURXUHZHBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40O7/c1-5-11-28-12-18-34(26(3)22-28)44-37(40)31-16-19-35(27(4)23-31)45-38(41)32-14-13-30-25-33(17-15-29(30)24-32)42-20-9-7-8-10-21-43-36(39)6-2/h6,12-19,22-25H,2,5,7-11,20-21H2,1,3-4H3.
What are the key properties of [2-methyl-4-(2-methyl-4-propylphenoxy)carbonylphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate?
[2-methyl-4-(2-methyl-4-propylphenoxy)carbonylphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate has a molecular weight of 608.73 g/mol, XLogP of 8.52, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-(2-methyl-4-propylphenoxy)carbonylphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate is sourced from PubChem (CID 118581891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).