3-benzhydryloxy-2-[4-[(4-methoxyphenyl)methoxy]phenyl]-3-oxopropanoic acid

C30H26O6 — CID 12763322

IUPAC3-benzhydryloxy-2-[4-[(4-methoxyphenyl)methoxy]phenyl]-3-oxopropanoic acid
SMILESCOc1ccc(COc2ccc(C(C(=O)O)C(=O)OC(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C30H26O6/c1-34-25-16-12-21(13-17-25)20-35-26-18-14-22(15-19-26)27(29(31)32)30(33)36-28(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-19,27-28H,20H2,1H3,(H,31,32)
InChIKeyLGGHPMPQKQSMKE-UHFFFAOYSA-N
MW482.53 g/mol
LogP5.78
Rot. Bonds10

About 3-benzhydryloxy-2-[4-[(4-methoxyphenyl)methoxy]phenyl]-3-oxopropanoic acid

3-benzhydryloxy-2-[4-[(4-methoxyphenyl)methoxy]phenyl]-3-oxopropanoic acid (PubChem CID 12763322) has the molecular formula C30H26O6 and a molecular weight of 482.53 g/mol. Its IUPAC name is 3-benzhydryloxy-2-[4-[(4-methoxyphenyl)methoxy]phenyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-benzhydryloxy-2-[4-[(4-methoxyphenyl)methoxy]phenyl]-3-oxopropanoic acid
PubChem CID12763322
Molecular FormulaC30H26O6
Molecular Weight482.53 g/mol
Exact Mass482.17
IUPAC Name3-benzhydryloxy-2-[4-[(4-methoxyphenyl)methoxy]phenyl]-3-oxopropanoic acid
SMILESCOc1ccc(COc2ccc(C(C(=O)O)C(=O)OC(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C30H26O6/c1-34-25-16-12-21(13-17-25)20-35-26-18-14-22(15-19-26)27(29(31)32)30(33)36-28(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-19,27-28H,20H2,1H3,(H,31,32)
InChIKeyLGGHPMPQKQSMKE-UHFFFAOYSA-N
XLogP5.78
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.53
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(4-hydroxyphenyl)-3-[(4-methoxyphenyl)methoxy]-3-oxopropanoic acid
CID 86316243
1-methoxy-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 12029541
benzhydryl 4-[(4-bromophenoxy)methyl]benzoate
CID 126182392
2-(4-methoxyphenyl)-1-(4-phenylmethoxyphenyl)ethanone
CID 18923783
3-(4-methoxyphenyl)sulfonyl-3-(4-phenylmethoxyphenyl)propanoic acid
CID 22463264
propan-2-yl 2-(4-phenylmethoxyphenyl)acetate
CID 82550165
methyl (2S)-2-(hydroxyamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 10968626
(4-phenylmethoxyphenyl) 3-(4-methoxyphenyl)propanoate
CID 19221107
2-oxo-2-[(4-phenylmethoxyphenyl)methoxy]acetic acid
CID 57045753
methyl 2-hydroxy-3-(4-phenylmethoxyphenyl)propanoate
CID 10493427
methyl 2-(3-bromophenyl)-2-[(4-phenylmethoxyphenyl)methoxy]acetate
CID 66721888
4-[(4-methoxyphenoxy)methyl]-N-methyl-N-phenylbenzamide
CID 122195803

Frequently Asked Questions

What is the IUPAC name of 3-benzhydryloxy-2-[4-[(4-methoxyphenyl)methoxy]phenyl]-3-oxopropanoic acid?
The IUPAC name of 3-benzhydryloxy-2-[4-[(4-methoxyphenyl)methoxy]phenyl]-3-oxopropanoic acid (CID 12763322) is 3-benzhydryloxy-2-[4-[(4-methoxyphenyl)methoxy]phenyl]-3-oxopropanoic acid.
What is the SMILES notation for 3-benzhydryloxy-2-[4-[(4-methoxyphenyl)methoxy]phenyl]-3-oxopropanoic acid?
The canonical SMILES for 3-benzhydryloxy-2-[4-[(4-methoxyphenyl)methoxy]phenyl]-3-oxopropanoic acid is COc1ccc(COc2ccc(C(C(=O)O)C(=O)OC(c3ccccc3)c3ccccc3)cc2)cc1.
What is the InChIKey of 3-benzhydryloxy-2-[4-[(4-methoxyphenyl)methoxy]phenyl]-3-oxopropanoic acid?
The InChIKey is LGGHPMPQKQSMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26O6/c1-34-25-16-12-21(13-17-25)20-35-26-18-14-22(15-19-26)27(29(31)32)30(33)36-28(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-19,27-28H,20H2,1H3,(H,31,32).
What are the key properties of 3-benzhydryloxy-2-[4-[(4-methoxyphenyl)methoxy]phenyl]-3-oxopropanoic acid?
3-benzhydryloxy-2-[4-[(4-methoxyphenyl)methoxy]phenyl]-3-oxopropanoic acid has a molecular weight of 482.53 g/mol, XLogP of 5.78, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydryloxy-2-[4-[(4-methoxyphenyl)methoxy]phenyl]-3-oxopropanoic acid is sourced from PubChem (CID 12763322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).