(4S)-4-(2-methylphenyl)-5-(2-methyl-3-phenylmethoxyphenyl)-5-oxopentanoic acid

C26H26O4 — CID 70225916

IUPAC(4S)-4-(2-methylphenyl)-5-(2-methyl-3-phenylmethoxyphenyl)-5-oxopentanoic acid
SMILESCc1ccccc1[C@H](CCC(=O)O)C(=O)c1cccc(OCc2ccccc2)c1C
InChIInChI=1S/C26H26O4/c1-18-9-6-7-12-21(18)23(15-16-25(27)28)26(29)22-13-8-14-24(19(22)2)30-17-20-10-4-3-5-11-20/h3-14,23H,15-17H2,1-2H3,(H,27,28)/t23-/m0/s1
InChIKeyXBXJYMNXCZDSSM-QHCPKHFHSA-N
MW402.49 g/mol
LogP5.71
Rot. Bonds9

About (4S)-4-(2-methylphenyl)-5-(2-methyl-3-phenylmethoxyphenyl)-5-oxopentanoic acid

(4S)-4-(2-methylphenyl)-5-(2-methyl-3-phenylmethoxyphenyl)-5-oxopentanoic acid (PubChem CID 70225916) has the molecular formula C26H26O4 and a molecular weight of 402.49 g/mol. Its IUPAC name is (4S)-4-(2-methylphenyl)-5-(2-methyl-3-phenylmethoxyphenyl)-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-(2-methylphenyl)-5-(2-methyl-3-phenylmethoxyphenyl)-5-oxopentanoic acid
PubChem CID70225916
Molecular FormulaC26H26O4
Molecular Weight402.49 g/mol
Exact Mass402.18
IUPAC Name(4S)-4-(2-methylphenyl)-5-(2-methyl-3-phenylmethoxyphenyl)-5-oxopentanoic acid
SMILESCc1ccccc1[C@H](CCC(=O)O)C(=O)c1cccc(OCc2ccccc2)c1C
InChIInChI=1S/C26H26O4/c1-18-9-6-7-12-21(18)23(15-16-25(27)28)26(29)22-13-8-14-24(19(22)2)30-17-20-10-4-3-5-11-20/h3-14,23H,15-17H2,1-2H3,(H,27,28)/t23-/m0/s1
InChIKeyXBXJYMNXCZDSSM-QHCPKHFHSA-N
XLogP5.71
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-4-(2-methylphenyl)-5-(4-methyl-3-phenylmethoxyphenyl)-5-oxopentanoic acid
CID 70223766
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
5-(3-iodophenyl)-4-(2-methylphenyl)-5-oxopentanoic acid
CID 22010517
4-(2-methylphenyl)-5-(3-phenylmethoxyphenyl)pentanoic acid
CID 10619423
2-(2-methyl-6-phenylmethoxyphenyl)acetic acid
CID 14519888
(4S)-4-(2-ethylphenyl)-5-oxo-5-(3-phenylmethoxyphenyl)pentanoic acid
CID 70223821
2,2-dibromo-1-(2-phenylmethoxyphenyl)ethanone
CID 87515751
2-hydroxy-3-[1-(2-phenylmethoxyphenyl)propyl]benzoic acid
CID 67659398
3-[(3,4-dimethylphenyl)methoxy]-2-methylbenzoic acid
CID 82826882
2-(2-methylphenyl)hexanedioic acid
CID 135381848
(2R)-2-(2-phenylmethoxyphenyl)propanoic acid
CID 129363475

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-methylphenyl)-5-(2-methyl-3-phenylmethoxyphenyl)-5-oxopentanoic acid?
The IUPAC name of (4S)-4-(2-methylphenyl)-5-(2-methyl-3-phenylmethoxyphenyl)-5-oxopentanoic acid (CID 70225916) is (4S)-4-(2-methylphenyl)-5-(2-methyl-3-phenylmethoxyphenyl)-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-(2-methylphenyl)-5-(2-methyl-3-phenylmethoxyphenyl)-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-(2-methylphenyl)-5-(2-methyl-3-phenylmethoxyphenyl)-5-oxopentanoic acid is Cc1ccccc1[C@H](CCC(=O)O)C(=O)c1cccc(OCc2ccccc2)c1C.
What is the InChIKey of (4S)-4-(2-methylphenyl)-5-(2-methyl-3-phenylmethoxyphenyl)-5-oxopentanoic acid?
The InChIKey is XBXJYMNXCZDSSM-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H26O4/c1-18-9-6-7-12-21(18)23(15-16-25(27)28)26(29)22-13-8-14-24(19(22)2)30-17-20-10-4-3-5-11-20/h3-14,23H,15-17H2,1-2H3,(H,27,28)/t23-/m0/s1.
What are the key properties of (4S)-4-(2-methylphenyl)-5-(2-methyl-3-phenylmethoxyphenyl)-5-oxopentanoic acid?
(4S)-4-(2-methylphenyl)-5-(2-methyl-3-phenylmethoxyphenyl)-5-oxopentanoic acid has a molecular weight of 402.49 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-methylphenyl)-5-(2-methyl-3-phenylmethoxyphenyl)-5-oxopentanoic acid is sourced from PubChem (CID 70225916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).