(4S)-4-(2-ethylphenyl)-5-oxo-5-(3-phenylmethoxyphenyl)pentanoic acid

C26H26O4 — CID 70223821

IUPAC(4S)-4-(2-ethylphenyl)-5-oxo-5-(3-phenylmethoxyphenyl)pentanoic acid
SMILESCCc1ccccc1[C@H](CCC(=O)O)C(=O)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C26H26O4/c1-2-20-11-6-7-14-23(20)24(15-16-25(27)28)26(29)21-12-8-13-22(17-21)30-18-19-9-4-3-5-10-19/h3-14,17,24H,2,15-16,18H2,1H3,(H,27,28)/t24-/m0/s1
InChIKeyNFQILGQNDCDYFZ-DEOSSOPVSA-N
MW402.49 g/mol
LogP5.66
Rot. Bonds10

About (4S)-4-(2-ethylphenyl)-5-oxo-5-(3-phenylmethoxyphenyl)pentanoic acid

(4S)-4-(2-ethylphenyl)-5-oxo-5-(3-phenylmethoxyphenyl)pentanoic acid (PubChem CID 70223821) has the molecular formula C26H26O4 and a molecular weight of 402.49 g/mol. Its IUPAC name is (4S)-4-(2-ethylphenyl)-5-oxo-5-(3-phenylmethoxyphenyl)pentanoic acid.

Molecular Properties

Compound Name(4S)-4-(2-ethylphenyl)-5-oxo-5-(3-phenylmethoxyphenyl)pentanoic acid
PubChem CID70223821
Molecular FormulaC26H26O4
Molecular Weight402.49 g/mol
Exact Mass402.18
IUPAC Name(4S)-4-(2-ethylphenyl)-5-oxo-5-(3-phenylmethoxyphenyl)pentanoic acid
SMILESCCc1ccccc1[C@H](CCC(=O)O)C(=O)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C26H26O4/c1-2-20-11-6-7-14-23(20)24(15-16-25(27)28)26(29)21-12-8-13-22(17-21)30-18-19-9-4-3-5-10-19/h3-14,17,24H,2,15-16,18H2,1H3,(H,27,28)/t24-/m0/s1
InChIKeyNFQILGQNDCDYFZ-DEOSSOPVSA-N
XLogP5.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[3-[(3-aminophenyl)methoxy]phenyl]-4-(2-methylphenyl)-5-oxopentanoic acid
CID 22010320
(4S)-4-(2-methylphenyl)-5-oxo-5-[3-(thiophen-3-ylmethoxy)phenyl]pentanoic acid
CID 10692031
(4S)-5-oxo-5-(3-phenylmethoxyphenyl)-4-pyridin-2-ylpentanoic acid
CID 70226743
(4S)-5-[3-[(2-methoxyphenyl)methoxy]phenyl]-5-oxo-4-phenylpentanoic acid
CID 70225759
4-oxo-3-phenyl-4-(3-phenylmethoxyphenyl)butanoic acid
CID 10689868
(4S)-4-(2-methylphenyl)-5-(4-methyl-3-phenylmethoxyphenyl)-5-oxopentanoic acid
CID 70223766
methyl 4-(4-methylphenyl)-5-oxo-5-(3-phenylmethoxyphenyl)pentanoate
CID 10668818
4-(2-methylphenyl)-5-(3-phenylmethoxyphenyl)pentanoic acid
CID 10619423
N-(2-ethylphenyl)-3-phenylmethoxybenzamide
CID 801132
3-methyl-1-(3-phenylmethoxyphenyl)pentan-1-one
CID 105091669
2-(2-methylphenyl)-1-(3-phenylmethoxyphenyl)ethanone
CID 10519489
N,N-dimethyl-3-phenylmethoxybenzamide
CID 8778645

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-ethylphenyl)-5-oxo-5-(3-phenylmethoxyphenyl)pentanoic acid?
The IUPAC name of (4S)-4-(2-ethylphenyl)-5-oxo-5-(3-phenylmethoxyphenyl)pentanoic acid (CID 70223821) is (4S)-4-(2-ethylphenyl)-5-oxo-5-(3-phenylmethoxyphenyl)pentanoic acid.
What is the SMILES notation for (4S)-4-(2-ethylphenyl)-5-oxo-5-(3-phenylmethoxyphenyl)pentanoic acid?
The canonical SMILES for (4S)-4-(2-ethylphenyl)-5-oxo-5-(3-phenylmethoxyphenyl)pentanoic acid is CCc1ccccc1[C@H](CCC(=O)O)C(=O)c1cccc(OCc2ccccc2)c1.
What is the InChIKey of (4S)-4-(2-ethylphenyl)-5-oxo-5-(3-phenylmethoxyphenyl)pentanoic acid?
The InChIKey is NFQILGQNDCDYFZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H26O4/c1-2-20-11-6-7-14-23(20)24(15-16-25(27)28)26(29)21-12-8-13-22(17-21)30-18-19-9-4-3-5-10-19/h3-14,17,24H,2,15-16,18H2,1H3,(H,27,28)/t24-/m0/s1.
What are the key properties of (4S)-4-(2-ethylphenyl)-5-oxo-5-(3-phenylmethoxyphenyl)pentanoic acid?
(4S)-4-(2-ethylphenyl)-5-oxo-5-(3-phenylmethoxyphenyl)pentanoic acid has a molecular weight of 402.49 g/mol, XLogP of 5.66, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-ethylphenyl)-5-oxo-5-(3-phenylmethoxyphenyl)pentanoic acid is sourced from PubChem (CID 70223821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).