phenyl 3-methoxy-5-octadecoxybenzoate

C32H48O4 — CID 57004743

IUPACphenyl 3-methoxy-5-octadecoxybenzoate
SMILESCCCCCCCCCCCCCCCCCCOc1cc(OC)cc(C(=O)Oc2ccccc2)c1
InChIInChI=1S/C32H48O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-35-31-26-28(25-30(27-31)34-2)32(33)36-29-22-19-18-20-23-29/h18-20,22-23,25-27H,3-17,21,24H2,1-2H3
InChIKeySBIFGQJDLZYUSI-UHFFFAOYSA-N
MW496.73 g/mol
LogP9.55
Rot. Bonds21

About phenyl 3-methoxy-5-octadecoxybenzoate

phenyl 3-methoxy-5-octadecoxybenzoate (PubChem CID 57004743) has the molecular formula C32H48O4 and a molecular weight of 496.73 g/mol. Its IUPAC name is phenyl 3-methoxy-5-octadecoxybenzoate.

Molecular Properties

Compound Namephenyl 3-methoxy-5-octadecoxybenzoate
PubChem CID57004743
Molecular FormulaC32H48O4
Molecular Weight496.73 g/mol
Exact Mass496.36
IUPAC Namephenyl 3-methoxy-5-octadecoxybenzoate
SMILESCCCCCCCCCCCCCCCCCCOc1cc(OC)cc(C(=O)Oc2ccccc2)c1
InChIInChI=1S/C32H48O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-35-31-26-28(25-30(27-31)34-2)32(33)36-29-22-19-18-20-23-29/h18-20,22-23,25-27H,3-17,21,24H2,1-2H3
InChIKeySBIFGQJDLZYUSI-UHFFFAOYSA-N
XLogP9.55
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.73
LogP ≤ 59.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

bis[4-(4-octadecoxyphenoxy)carbonylphenyl] 5-[5-[3,5-bis[[4-(4-octadecoxyphenoxy)carbonylphenoxy]carbonyl]phenoxy]pentoxy]benzene-1,3-dicarboxylate
CID 102582607
[4-[3-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-dodecoxybenzoate
CID 102071974
[4-[3-[4-[4-[5-[4-[4-[3-[4-(4-octadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]pentoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-octadecoxybenzoate
CID 102574900
(4-methoxyphenyl) 3-butoxybenzoate
CID 23012333
[4-(4-octoxyphenoxy)carbonylphenyl] 4-methoxybenzoate
CID 101022439
(4-methoxyphenyl) 4-hexadecoxybenzoate
CID 4038467
bis[4-(4-tetradecoxycarbonylphenoxy)carbonylphenyl] 5-methoxybenzene-1,3-dicarboxylate
CID 102179326
phenyl 4-(4-undecoxyphenyl)benzoate
CID 23178776
methyl 3,5-di(nonoxy)benzoate
CID 69305989
methyl 3-pentadecoxy-5-undecoxybenzoate
CID 166142932
3-[4-(4-decoxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 146037895
(4-methoxyphenyl) 4-pentoxybenzoate
CID 23011479

Frequently Asked Questions

What is the IUPAC name of phenyl 3-methoxy-5-octadecoxybenzoate?
The IUPAC name of phenyl 3-methoxy-5-octadecoxybenzoate (CID 57004743) is phenyl 3-methoxy-5-octadecoxybenzoate.
What is the SMILES notation for phenyl 3-methoxy-5-octadecoxybenzoate?
The canonical SMILES for phenyl 3-methoxy-5-octadecoxybenzoate is CCCCCCCCCCCCCCCCCCOc1cc(OC)cc(C(=O)Oc2ccccc2)c1.
What is the InChIKey of phenyl 3-methoxy-5-octadecoxybenzoate?
The InChIKey is SBIFGQJDLZYUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-35-31-26-28(25-30(27-31)34-2)32(33)36-29-22-19-18-20-23-29/h18-20,22-23,25-27H,3-17,21,24H2,1-2H3.
What are the key properties of phenyl 3-methoxy-5-octadecoxybenzoate?
phenyl 3-methoxy-5-octadecoxybenzoate has a molecular weight of 496.73 g/mol, XLogP of 9.55, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-methoxy-5-octadecoxybenzoate is sourced from PubChem (CID 57004743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).