[4-[(4-methoxy-2-methylphenyl)methyl]-3-methylphenyl] 4-(4-acetylphenoxy)benzoate

C31H28O5 — CID 171734138

IUPAC[4-[(4-methoxy-2-methylphenyl)methyl]-3-methylphenyl] 4-(4-acetylphenoxy)benzoate
SMILESCOc1ccc(Cc2ccc(OC(=O)c3ccc(Oc4ccc(C(C)=O)cc4)cc3)cc2C)c(C)c1
InChIInChI=1S/C31H28O5/c1-20-17-29(34-4)15-9-25(20)19-26-10-16-30(18-21(26)2)36-31(33)24-7-13-28(14-8-24)35-27-11-5-23(6-12-27)22(3)32/h5-18H,19H2,1-4H3
InChIKeyOXPHGKDVCCERHI-UHFFFAOYSA-N
MW480.56 g/mol
LogP7.12
Rot. Bonds8

About [4-[(4-methoxy-2-methylphenyl)methyl]-3-methylphenyl] 4-(4-acetylphenoxy)benzoate

[4-[(4-methoxy-2-methylphenyl)methyl]-3-methylphenyl] 4-(4-acetylphenoxy)benzoate (PubChem CID 171734138) has the molecular formula C31H28O5 and a molecular weight of 480.56 g/mol. Its IUPAC name is [4-[(4-methoxy-2-methylphenyl)methyl]-3-methylphenyl] 4-(4-acetylphenoxy)benzoate.

Molecular Properties

Compound Name[4-[(4-methoxy-2-methylphenyl)methyl]-3-methylphenyl] 4-(4-acetylphenoxy)benzoate
PubChem CID171734138
Molecular FormulaC31H28O5
Molecular Weight480.56 g/mol
Exact Mass480.19
IUPAC Name[4-[(4-methoxy-2-methylphenyl)methyl]-3-methylphenyl] 4-(4-acetylphenoxy)benzoate
SMILESCOc1ccc(Cc2ccc(OC(=O)c3ccc(Oc4ccc(C(C)=O)cc4)cc3)cc2C)c(C)c1
InChIInChI=1S/C31H28O5/c1-20-17-29(34-4)15-9-25(20)19-26-10-16-30(18-21(26)2)36-31(33)24-7-13-28(14-8-24)35-27-11-5-23(6-12-27)22(3)32/h5-18H,19H2,1-4H3
InChIKeyOXPHGKDVCCERHI-UHFFFAOYSA-N
XLogP7.12
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.56
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(7-methoxynaphthalen-2-yl) 4-acetylbenzoate
CID 58800516
(3,4-dimethylphenyl) 4-methoxybenzoate
CID 4928836
(6-acetylnaphthalen-2-yl) 4-methoxybenzoate
CID 59109365
[4-(4-methoxyphenoxy)phenyl] 4-(4-acetylphenyl)sulfanylbenzoate
CID 59273971
[4-(4-acetylphenoxy)phenyl] acetate
CID 86194882
(4-methoxyphenyl)-(4-methylphenyl)methanone;1-[4-[4-(4-methylphenoxy)benzoyl]phenyl]ethanone
CID 145054271
bis(3-methoxyphenyl) benzene-1,4-dicarboxylate
CID 91738938
(3-chloro-4-methoxyphenyl) 4-acetylbenzoate
CID 21024683
(3-methyl-4-propan-2-ylphenyl) 4-methoxybenzoate
CID 23240007
[4-[(4-methoxyphenoxy)methoxy]-3-methylphenyl] 4-methoxybenzoate
CID 89477375
[4-(4-acetyloxyphenyl)phenyl] 4-methoxybenzoate
CID 166041764
[4-[4-[4-(4-methoxybenzoyl)phenoxy]benzoyl]phenyl]-(4-methylphenyl)methanone;1-[4-[4-[4-[4-[4-(4-methylphenoxy)phenyl]phenoxy]benzoyl]phenoxy]phenyl]ethanone;1-[4-[4-[4-[4-[4-(4-methylphenyl)phenoxy]phenoxy]benzoyl]phenoxy]phenyl]ethanone;1-[4-[4-[4-[4-[4-(4-methylphenyl)phenoxy]phenoxy]benzoyl]phenyl]phenyl]ethanone
CID 158374432

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methoxy-2-methylphenyl)methyl]-3-methylphenyl] 4-(4-acetylphenoxy)benzoate?
The IUPAC name of [4-[(4-methoxy-2-methylphenyl)methyl]-3-methylphenyl] 4-(4-acetylphenoxy)benzoate (CID 171734138) is [4-[(4-methoxy-2-methylphenyl)methyl]-3-methylphenyl] 4-(4-acetylphenoxy)benzoate.
What is the SMILES notation for [4-[(4-methoxy-2-methylphenyl)methyl]-3-methylphenyl] 4-(4-acetylphenoxy)benzoate?
The canonical SMILES for [4-[(4-methoxy-2-methylphenyl)methyl]-3-methylphenyl] 4-(4-acetylphenoxy)benzoate is COc1ccc(Cc2ccc(OC(=O)c3ccc(Oc4ccc(C(C)=O)cc4)cc3)cc2C)c(C)c1.
What is the InChIKey of [4-[(4-methoxy-2-methylphenyl)methyl]-3-methylphenyl] 4-(4-acetylphenoxy)benzoate?
The InChIKey is OXPHGKDVCCERHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28O5/c1-20-17-29(34-4)15-9-25(20)19-26-10-16-30(18-21(26)2)36-31(33)24-7-13-28(14-8-24)35-27-11-5-23(6-12-27)22(3)32/h5-18H,19H2,1-4H3.
What are the key properties of [4-[(4-methoxy-2-methylphenyl)methyl]-3-methylphenyl] 4-(4-acetylphenoxy)benzoate?
[4-[(4-methoxy-2-methylphenyl)methyl]-3-methylphenyl] 4-(4-acetylphenoxy)benzoate has a molecular weight of 480.56 g/mol, XLogP of 7.12, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methoxy-2-methylphenyl)methyl]-3-methylphenyl] 4-(4-acetylphenoxy)benzoate is sourced from PubChem (CID 171734138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).