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

C26H26O4 — CID 70223766

IUPAC(4S)-4-(2-methylphenyl)-5-(4-methyl-3-phenylmethoxyphenyl)-5-oxopentanoic acid
SMILESCc1ccc(C(=O)[C@@H](CCC(=O)O)c2ccccc2C)cc1OCc1ccccc1
InChIInChI=1S/C26H26O4/c1-18-8-6-7-11-22(18)23(14-15-25(27)28)26(29)21-13-12-19(2)24(16-21)30-17-20-9-4-3-5-10-20/h3-13,16,23H,14-15,17H2,1-2H3,(H,27,28)/t23-/m0/s1
InChIKeyQIGBHGMKMJXHKJ-QHCPKHFHSA-N
MW402.49 g/mol
LogP5.71
Rot. Bonds9

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

(4S)-4-(2-methylphenyl)-5-(4-methyl-3-phenylmethoxyphenyl)-5-oxopentanoic acid (PubChem CID 70223766) has the molecular formula C26H26O4 and a molecular weight of 402.49 g/mol. Its IUPAC name is (4S)-4-(2-methylphenyl)-5-(4-methyl-3-phenylmethoxyphenyl)-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-(2-methylphenyl)-5-(4-methyl-3-phenylmethoxyphenyl)-5-oxopentanoic acid
PubChem CID70223766
Molecular FormulaC26H26O4
Molecular Weight402.49 g/mol
Exact Mass402.18
IUPAC Name(4S)-4-(2-methylphenyl)-5-(4-methyl-3-phenylmethoxyphenyl)-5-oxopentanoic acid
SMILESCc1ccc(C(=O)[C@@H](CCC(=O)O)c2ccccc2C)cc1OCc1ccccc1
InChIInChI=1S/C26H26O4/c1-18-8-6-7-11-22(18)23(14-15-25(27)28)26(29)21-13-12-19(2)24(16-21)30-17-20-9-4-3-5-10-20/h3-13,16,23H,14-15,17H2,1-2H3,(H,27,28)/t23-/m0/s1
InChIKeyQIGBHGMKMJXHKJ-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-(2-methyl-3-phenylmethoxyphenyl)-5-oxopentanoic acid
CID 70225916
5-[3-[(3-aminophenyl)methoxy]phenyl]-4-(2-methylphenyl)-5-oxopentanoic acid
CID 22010320
(4S)-4-(2-ethylphenyl)-5-oxo-5-(3-phenylmethoxyphenyl)pentanoic acid
CID 70223821
2-amino-1-(4-methyl-3-phenylmethoxyphenyl)ethanone
CID 117391400
4-(2-methylphenyl)-5-(3-phenylmethoxyphenyl)pentanoic acid
CID 10619423
ethyl 2-(4-methyl-3-phenylmethoxyphenyl)-2-oxoacetate
CID 117480834
1-[4-[(2-methylphenoxy)methyl]phenyl]ethanone
CID 20716241
ethyl 3-(4-methyl-3-phenylmethoxyphenyl)-3-oxopropanoate
CID 20814225
5-[3-[(3-methoxyphenyl)methoxy]phenyl]-2-methyl-4-(2-methylphenyl)-5-oxopentanoic acid
CID 67621388
2-(4-methyl-3-phenylmethoxyphenyl)ethanol
CID 117358003
3-methyl-4-phenylmethoxybenzoic acid
CID 53471145
4-methyl-3-(phenylmethoxymethoxy)benzoic acid
CID 102939348

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-methylphenyl)-5-(4-methyl-3-phenylmethoxyphenyl)-5-oxopentanoic acid?
The IUPAC name of (4S)-4-(2-methylphenyl)-5-(4-methyl-3-phenylmethoxyphenyl)-5-oxopentanoic acid (CID 70223766) is (4S)-4-(2-methylphenyl)-5-(4-methyl-3-phenylmethoxyphenyl)-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-(2-methylphenyl)-5-(4-methyl-3-phenylmethoxyphenyl)-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-(2-methylphenyl)-5-(4-methyl-3-phenylmethoxyphenyl)-5-oxopentanoic acid is Cc1ccc(C(=O)[C@@H](CCC(=O)O)c2ccccc2C)cc1OCc1ccccc1.
What is the InChIKey of (4S)-4-(2-methylphenyl)-5-(4-methyl-3-phenylmethoxyphenyl)-5-oxopentanoic acid?
The InChIKey is QIGBHGMKMJXHKJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H26O4/c1-18-8-6-7-11-22(18)23(14-15-25(27)28)26(29)21-13-12-19(2)24(16-21)30-17-20-9-4-3-5-10-20/h3-13,16,23H,14-15,17H2,1-2H3,(H,27,28)/t23-/m0/s1.
What are the key properties of (4S)-4-(2-methylphenyl)-5-(4-methyl-3-phenylmethoxyphenyl)-5-oxopentanoic acid?
(4S)-4-(2-methylphenyl)-5-(4-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-(4-methyl-3-phenylmethoxyphenyl)-5-oxopentanoic acid is sourced from PubChem (CID 70223766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).