2-(3-benzoylphenyl)propanoic acid;(2-hydroxy-4-methoxyphenyl)-phenylmethanone

C30H26O6 — CID 118272160

IUPAC2-(3-benzoylphenyl)propanoic acid;(2-hydroxy-4-methoxyphenyl)-phenylmethanone
SMILESCC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1.COc1ccc(C(=O)c2ccccc2)c(O)c1
InChIInChI=1S/C16H14O3.C14H12O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12;1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-11H,1H3,(H,18,19);2-9,15H,1H3
InChIKeySEHKCERNHROTBK-UHFFFAOYSA-N
MW482.53 g/mol
LogP5.74
Rot. Bonds7

About 2-(3-benzoylphenyl)propanoic acid;(2-hydroxy-4-methoxyphenyl)-phenylmethanone

2-(3-benzoylphenyl)propanoic acid;(2-hydroxy-4-methoxyphenyl)-phenylmethanone (PubChem CID 118272160) has the molecular formula C30H26O6 and a molecular weight of 482.53 g/mol. Its IUPAC name is 2-(3-benzoylphenyl)propanoic acid;(2-hydroxy-4-methoxyphenyl)-phenylmethanone.

Molecular Properties

Compound Name2-(3-benzoylphenyl)propanoic acid;(2-hydroxy-4-methoxyphenyl)-phenylmethanone
PubChem CID118272160
Molecular FormulaC30H26O6
Molecular Weight482.53 g/mol
Exact Mass482.17
IUPAC Name2-(3-benzoylphenyl)propanoic acid;(2-hydroxy-4-methoxyphenyl)-phenylmethanone
SMILESCC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1.COc1ccc(C(=O)c2ccccc2)c(O)c1
InChIInChI=1S/C16H14O3.C14H12O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12;1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-11H,1H3,(H,18,19);2-9,15H,1H3
InChIKeySEHKCERNHROTBK-UHFFFAOYSA-N
XLogP5.74
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.53
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2-hydroxy-4-methoxyphenyl)-phenylmethanone;(4-methoxyphenyl)-phenylmethanone
CID 159601745
CID 172864174
CID 172864174
CID 175499515
CID 175499515
2-(3-benzoylphenyl)propanoic acid;phenol
CID 161129325
(2S)-2-(3-benzoylphenyl)(113C)propanoic acid
CID 10706176
(2R)-2-(3-benzoylphenyl)propanoic acid;2-(3-benzoylphenyl)propanoic acid
CID 159553712
CID 66964934
CID 66964934
CID 157056025
CID 157056025
formaldehyde;bis((2-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone);bis((2-hydroxy-4-methoxyphenyl)-phenylmethanone)
CID 158936805
(2-hydroxy-4-methoxyphenyl)-(4-phenylphenyl)methanone
CID 13466519
[4-[3-(4-benzoyl-3-hydroxyphenoxy)butan-2-yloxy]-2-hydroxyphenyl]-phenylmethanone
CID 158500330
2-(3-benzoylphenyl)propanoic acid;(E)-but-2-enedioic acid
CID 67837917

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzoylphenyl)propanoic acid;(2-hydroxy-4-methoxyphenyl)-phenylmethanone?
The IUPAC name of 2-(3-benzoylphenyl)propanoic acid;(2-hydroxy-4-methoxyphenyl)-phenylmethanone (CID 118272160) is 2-(3-benzoylphenyl)propanoic acid;(2-hydroxy-4-methoxyphenyl)-phenylmethanone.
What is the SMILES notation for 2-(3-benzoylphenyl)propanoic acid;(2-hydroxy-4-methoxyphenyl)-phenylmethanone?
The canonical SMILES for 2-(3-benzoylphenyl)propanoic acid;(2-hydroxy-4-methoxyphenyl)-phenylmethanone is CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1.COc1ccc(C(=O)c2ccccc2)c(O)c1.
What is the InChIKey of 2-(3-benzoylphenyl)propanoic acid;(2-hydroxy-4-methoxyphenyl)-phenylmethanone?
The InChIKey is SEHKCERNHROTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3.C14H12O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12;1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-11H,1H3,(H,18,19);2-9,15H,1H3.
What are the key properties of 2-(3-benzoylphenyl)propanoic acid;(2-hydroxy-4-methoxyphenyl)-phenylmethanone?
2-(3-benzoylphenyl)propanoic acid;(2-hydroxy-4-methoxyphenyl)-phenylmethanone has a molecular weight of 482.53 g/mol, XLogP of 5.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzoylphenyl)propanoic acid;(2-hydroxy-4-methoxyphenyl)-phenylmethanone is sourced from PubChem (CID 118272160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).