(4-methoxycarbonylphenyl) 4-(8-but-1-en-2-yloxyoctoxy)naphthalene-1-carboxylate

C31H36O6 — CID 89282384

IUPAC(4-methoxycarbonylphenyl) 4-(8-but-1-en-2-yloxyoctoxy)naphthalene-1-carboxylate
SMILESC=C(CC)OCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OC)cc2)c2ccccc12
InChIInChI=1S/C31H36O6/c1-4-23(2)35-21-11-7-5-6-8-12-22-36-29-20-19-28(26-13-9-10-14-27(26)29)31(33)37-25-17-15-24(16-18-25)30(32)34-3/h9-10,13-20H,2,4-8,11-12,21-22H2,1,3H3
InChIKeyBPYOAWMMZHLSIW-UHFFFAOYSA-N
MW504.62 g/mol
LogP7.51
Rot. Bonds15

About (4-methoxycarbonylphenyl) 4-(8-but-1-en-2-yloxyoctoxy)naphthalene-1-carboxylate

(4-methoxycarbonylphenyl) 4-(8-but-1-en-2-yloxyoctoxy)naphthalene-1-carboxylate (PubChem CID 89282384) has the molecular formula C31H36O6 and a molecular weight of 504.62 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl) 4-(8-but-1-en-2-yloxyoctoxy)naphthalene-1-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl) 4-(8-but-1-en-2-yloxyoctoxy)naphthalene-1-carboxylate
PubChem CID89282384
Molecular FormulaC31H36O6
Molecular Weight504.62 g/mol
Exact Mass504.25
IUPAC Name(4-methoxycarbonylphenyl) 4-(8-but-1-en-2-yloxyoctoxy)naphthalene-1-carboxylate
SMILESC=C(CC)OCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OC)cc2)c2ccccc12
InChIInChI=1S/C31H36O6/c1-4-23(2)35-21-11-7-5-6-8-12-22-36-29-20-19-28(26-13-9-10-14-27(26)29)31(33)37-25-17-15-24(16-18-25)30(32)34-3/h9-10,13-20H,2,4-8,11-12,21-22H2,1,3H3
InChIKeyBPYOAWMMZHLSIW-UHFFFAOYSA-N
XLogP7.51
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.62
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)naphthalene-1-carboxylate
CID 90121438
methyl 4-(4-propanoyloxybutoxy)benzoate
CID 58898433
(4-methoxycarbonylphenyl) 4-butoxybenzoate
CID 2833476
methyl 4-[4-(2-methoxyphenoxy)butoxy]benzoate
CID 16614189
bis(4-methoxyphenyl) 2-[12-[4-[4-(4-ethoxyphenoxy)carbonylbenzoyl]oxyphenoxy]dodecoxy]benzene-1,4-dicarboxylate
CID 101087849
(4-methylnaphthalen-1-yl) 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 58693221
[4-[4-[4-[4-(4-propanoyloxybutoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(4-propanoyloxybutoxy)benzoate
CID 59197110
(4-methoxycarbonylphenyl) 3-bromo-4-butoxybenzoate
CID 23012214
[4-[4-(1-hexoxy-1-oxopropan-2-yl)oxyphenoxy]carbonylphenyl] 2-octoxybenzoate
CID 70399411
bis[4-(3,4-didecoxybenzoyl)oxyphenyl] benzene-1,4-dicarboxylate
CID 102070228
methyl 4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate
CID 58785408
(4-methoxycarbonylphenyl) 4-ethoxy-2-methoxybenzoate
CID 59169198

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl) 4-(8-but-1-en-2-yloxyoctoxy)naphthalene-1-carboxylate?
The IUPAC name of (4-methoxycarbonylphenyl) 4-(8-but-1-en-2-yloxyoctoxy)naphthalene-1-carboxylate (CID 89282384) is (4-methoxycarbonylphenyl) 4-(8-but-1-en-2-yloxyoctoxy)naphthalene-1-carboxylate.
What is the SMILES notation for (4-methoxycarbonylphenyl) 4-(8-but-1-en-2-yloxyoctoxy)naphthalene-1-carboxylate?
The canonical SMILES for (4-methoxycarbonylphenyl) 4-(8-but-1-en-2-yloxyoctoxy)naphthalene-1-carboxylate is C=C(CC)OCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OC)cc2)c2ccccc12.
What is the InChIKey of (4-methoxycarbonylphenyl) 4-(8-but-1-en-2-yloxyoctoxy)naphthalene-1-carboxylate?
The InChIKey is BPYOAWMMZHLSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36O6/c1-4-23(2)35-21-11-7-5-6-8-12-22-36-29-20-19-28(26-13-9-10-14-27(26)29)31(33)37-25-17-15-24(16-18-25)30(32)34-3/h9-10,13-20H,2,4-8,11-12,21-22H2,1,3H3.
What are the key properties of (4-methoxycarbonylphenyl) 4-(8-but-1-en-2-yloxyoctoxy)naphthalene-1-carboxylate?
(4-methoxycarbonylphenyl) 4-(8-but-1-en-2-yloxyoctoxy)naphthalene-1-carboxylate has a molecular weight of 504.62 g/mol, XLogP of 7.51, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl) 4-(8-but-1-en-2-yloxyoctoxy)naphthalene-1-carboxylate is sourced from PubChem (CID 89282384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).