3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]butanoic acid

C26H25FO3 — CID 118638045

IUPAC3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]butanoic acid
SMILESCc1ccc(F)c(-c2ccc(C3CCc4ccc(C(C)CC(=O)O)cc4O3)cc2)c1
InChIInChI=1S/C26H25FO3/c1-16-3-11-23(27)22(13-16)18-4-6-19(7-5-18)24-12-10-20-8-9-21(15-25(20)30-24)17(2)14-26(28)29/h3-9,11,13,15,17,24H,10,12,14H2,1-2H3,(H,28,29)
InChIKeyRRRWVMQCNMOHPE-UHFFFAOYSA-N
MW404.48 g/mol
LogP6.45
Rot. Bonds5

About 3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]butanoic acid

3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]butanoic acid (PubChem CID 118638045) has the molecular formula C26H25FO3 and a molecular weight of 404.48 g/mol. Its IUPAC name is 3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]butanoic acid.

Molecular Properties

Compound Name3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]butanoic acid
PubChem CID118638045
Molecular FormulaC26H25FO3
Molecular Weight404.48 g/mol
Exact Mass404.18
IUPAC Name3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]butanoic acid
SMILESCc1ccc(F)c(-c2ccc(C3CCc4ccc(C(C)CC(=O)O)cc4O3)cc2)c1
InChIInChI=1S/C26H25FO3/c1-16-3-11-23(27)22(13-16)18-4-6-19(7-5-18)24-12-10-20-8-9-21(15-25(20)30-24)17(2)14-26(28)29/h3-9,11,13,15,17,24H,10,12,14H2,1-2H3,(H,28,29)
InChIKeyRRRWVMQCNMOHPE-UHFFFAOYSA-N
XLogP6.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.48
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-cyclobutyl-3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 118638062
lithium;(3R)-3-cyclobutyl-3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid;methyl (3R)-3-cyclobutyl-3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoate;hydroxide
CID 158425220
methyl 3-cyclobutyl-3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoate
CID 118638052
lithium;(3R)-3-cyclopropyl-3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid;methyl (3R)-3-cyclopropyl-3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate;hydroxide
CID 159633460
3-cyclopropyl-3-[2-[4-(2-fluoro-5-hydroxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
CID 123161303
7-bromo-2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromene
CID 118637924
(3S)-3-cyclopropyl-3-[2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
CID 118642377
3-[2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]hexanoic acid
CID 123299024
methyl 2-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]butanoate
CID 141408566
(3R)-3-cyclopropyl-3-[2-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 118638020
(2S,3R)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methylphenyl)phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylpropanoic acid
CID 118638079
3-[4-fluoro-3-(4-hydroxyphenyl)phenyl]butanoic acid
CID 82543299

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]butanoic acid?
The IUPAC name of 3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]butanoic acid (CID 118638045) is 3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]butanoic acid.
What is the SMILES notation for 3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]butanoic acid?
The canonical SMILES for 3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]butanoic acid is Cc1ccc(F)c(-c2ccc(C3CCc4ccc(C(C)CC(=O)O)cc4O3)cc2)c1.
What is the InChIKey of 3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]butanoic acid?
The InChIKey is RRRWVMQCNMOHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FO3/c1-16-3-11-23(27)22(13-16)18-4-6-19(7-5-18)24-12-10-20-8-9-21(15-25(20)30-24)17(2)14-26(28)29/h3-9,11,13,15,17,24H,10,12,14H2,1-2H3,(H,28,29).
What are the key properties of 3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]butanoic acid?
3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]butanoic acid has a molecular weight of 404.48 g/mol, XLogP of 6.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]butanoic acid is sourced from PubChem (CID 118638045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).