methyl 3-cyclobutyl-3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoate

C30H31FO3 — CID 118638052

IUPACmethyl 3-cyclobutyl-3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoate
SMILESCOC(=O)CC(c1ccc2c(c1)OC(c1ccc(-c3cc(C)ccc3F)cc1)CC2)C1CCC1
InChIInChI=1S/C30H31FO3/c1-19-6-14-27(31)26(16-19)21-7-9-22(10-8-21)28-15-13-23-11-12-24(17-29(23)34-28)25(18-30(32)33-2)20-4-3-5-20/h6-12,14,16-17,20,25,28H,3-5,13,15,18H2,1-2H3
InChIKeyKHFCVZWZRBUJOK-UHFFFAOYSA-N
MW458.57 g/mol
LogP7.31
Rot. Bonds6

About methyl 3-cyclobutyl-3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoate

methyl 3-cyclobutyl-3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoate (PubChem CID 118638052) has the molecular formula C30H31FO3 and a molecular weight of 458.57 g/mol. Its IUPAC name is methyl 3-cyclobutyl-3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-cyclobutyl-3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoate
PubChem CID118638052
Molecular FormulaC30H31FO3
Molecular Weight458.57 g/mol
Exact Mass458.23
IUPAC Namemethyl 3-cyclobutyl-3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoate
SMILESCOC(=O)CC(c1ccc2c(c1)OC(c1ccc(-c3cc(C)ccc3F)cc1)CC2)C1CCC1
InChIInChI=1S/C30H31FO3/c1-19-6-14-27(31)26(16-19)21-7-9-22(10-8-21)28-15-13-23-11-12-24(17-29(23)34-28)25(18-30(32)33-2)20-4-3-5-20/h6-12,14,16-17,20,25,28H,3-5,13,15,18H2,1-2H3
InChIKeyKHFCVZWZRBUJOK-UHFFFAOYSA-N
XLogP7.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.57
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 3-cyclobutyl-3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoate with MolForge

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Related Compounds

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
3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]butanoic acid
CID 118638045
3-cyclobutyl-3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 118638062
3-cyclopropyl-3-[2-[4-(2-fluoro-5-hydroxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
CID 123161303
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
(3S)-3-cyclopropyl-3-[2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
CID 118642377
7-bromo-2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromene
CID 118637924
methyl 2-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]butanoate
CID 141408566
methyl 3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-2-methoxy-3,4-dihydro-2H-chromen-6-yl]propanoate
CID 118864013
3-cyclopropyl-3-[2-[2-fluoro-4-(3-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
CID 118637983
3-[2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]hexanoic acid
CID 123299024
lithium;1-bromo-4-ethenylbenzene;(3S)-3-cyclopropyl-3-[3-hydroxy-4-(hydroxymethyl)phenyl]propanoic acid;methyl (3S)-3-[2-(4-bromophenyl)-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropylpropanoate;perchlorate
CID 157236634

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclobutyl-3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoate?
The IUPAC name of methyl 3-cyclobutyl-3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoate (CID 118638052) is methyl 3-cyclobutyl-3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoate.
What is the SMILES notation for methyl 3-cyclobutyl-3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoate?
The canonical SMILES for methyl 3-cyclobutyl-3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoate is COC(=O)CC(c1ccc2c(c1)OC(c1ccc(-c3cc(C)ccc3F)cc1)CC2)C1CCC1.
What is the InChIKey of methyl 3-cyclobutyl-3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoate?
The InChIKey is KHFCVZWZRBUJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FO3/c1-19-6-14-27(31)26(16-19)21-7-9-22(10-8-21)28-15-13-23-11-12-24(17-29(23)34-28)25(18-30(32)33-2)20-4-3-5-20/h6-12,14,16-17,20,25,28H,3-5,13,15,18H2,1-2H3.
What are the key properties of methyl 3-cyclobutyl-3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoate?
methyl 3-cyclobutyl-3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoate has a molecular weight of 458.57 g/mol, XLogP of 7.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclobutyl-3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoate is sourced from PubChem (CID 118638052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).