methyl 3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-2-methoxy-3,4-dihydro-2H-chromen-6-yl]propanoate

C30H31FO5 — CID 118864013

IUPACmethyl 3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-2-methoxy-3,4-dihydro-2H-chromen-6-yl]propanoate
SMILESCOC(=O)CC(c1ccc2c(c1)CC(c1ccc(-c3cc(OC)ccc3F)cc1)C(OC)O2)C1CC1
InChIInChI=1S/C30H31FO5/c1-33-23-11-12-27(31)25(16-23)19-6-8-20(9-7-19)26-15-22-14-21(10-13-28(22)36-30(26)35-3)24(18-4-5-18)17-29(32)34-2/h6-14,16,18,24,26,30H,4-5,15,17H2,1-3H3
InChIKeyCIMDSTUNOZUXPA-UHFFFAOYSA-N
MW490.57 g/mol
LogP6.25
Rot. Bonds8

About methyl 3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-2-methoxy-3,4-dihydro-2H-chromen-6-yl]propanoate

methyl 3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-2-methoxy-3,4-dihydro-2H-chromen-6-yl]propanoate (PubChem CID 118864013) has the molecular formula C30H31FO5 and a molecular weight of 490.57 g/mol. Its IUPAC name is methyl 3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-2-methoxy-3,4-dihydro-2H-chromen-6-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-2-methoxy-3,4-dihydro-2H-chromen-6-yl]propanoate
PubChem CID118864013
Molecular FormulaC30H31FO5
Molecular Weight490.57 g/mol
Exact Mass490.22
IUPAC Namemethyl 3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-2-methoxy-3,4-dihydro-2H-chromen-6-yl]propanoate
SMILESCOC(=O)CC(c1ccc2c(c1)CC(c1ccc(-c3cc(OC)ccc3F)cc1)C(OC)O2)C1CC1
InChIInChI=1S/C30H31FO5/c1-33-23-11-12-27(31)25(16-23)19-6-8-20(9-7-19)26-15-22-14-21(10-13-28(22)36-30(26)35-3)24(18-4-5-18)17-29(32)34-2/h6-14,16,18,24,26,30H,4-5,15,17H2,1-3H3
InChIKeyCIMDSTUNOZUXPA-UHFFFAOYSA-N
XLogP6.25
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.57
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate
CID 146612331
methyl (2R)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate
CID 145014344
ethane;1-fluoro-4-methoxy-2-[4-[(E)-prop-1-enyl]phenyl]benzene;methyl 3-[3-(acetyloxymethyl)-4-hydroxyphenyl]-3-cyclopropylpropanoate
CID 145014278
methyl 3-cyclobutyl-3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoate
CID 118638052
(3S)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenoxy]carbonylphenyl]propanoic acid
CID 164822877
3-cyclopropyl-3-[2-[5-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-6-yl]propanoic acid
CID 118883151
methyl (2S,3R)-3-[3-(4-bromophenyl)-2-methoxy-3,4-dihydro-2H-chromen-6-yl]-3-cyclopropyl-2-methylpropanoate
CID 118906360
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
(3S,4R)-4-cyclopropyl-4-[(3S)-3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-3-methylbutan-2-one
CID 130295491
(3S)-3-cyclopropyl-3-[2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
CID 118642377
methyl 3-cyclobutyl-3-[3-[1-[4-(2-fluoro-5-methoxyphenyl)phenyl]propoxy]-4-methylcyclohexa-1,3-dien-1-yl]propanoate
CID 123879422
methyl 2-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]butanoate
CID 141408566

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-2-methoxy-3,4-dihydro-2H-chromen-6-yl]propanoate?
The IUPAC name of methyl 3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-2-methoxy-3,4-dihydro-2H-chromen-6-yl]propanoate (CID 118864013) is methyl 3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-2-methoxy-3,4-dihydro-2H-chromen-6-yl]propanoate.
What is the SMILES notation for methyl 3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-2-methoxy-3,4-dihydro-2H-chromen-6-yl]propanoate?
The canonical SMILES for methyl 3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-2-methoxy-3,4-dihydro-2H-chromen-6-yl]propanoate is COC(=O)CC(c1ccc2c(c1)CC(c1ccc(-c3cc(OC)ccc3F)cc1)C(OC)O2)C1CC1.
What is the InChIKey of methyl 3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-2-methoxy-3,4-dihydro-2H-chromen-6-yl]propanoate?
The InChIKey is CIMDSTUNOZUXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FO5/c1-33-23-11-12-27(31)25(16-23)19-6-8-20(9-7-19)26-15-22-14-21(10-13-28(22)36-30(26)35-3)24(18-4-5-18)17-29(32)34-2/h6-14,16,18,24,26,30H,4-5,15,17H2,1-3H3.
What are the key properties of methyl 3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-2-methoxy-3,4-dihydro-2H-chromen-6-yl]propanoate?
methyl 3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-2-methoxy-3,4-dihydro-2H-chromen-6-yl]propanoate has a molecular weight of 490.57 g/mol, XLogP of 6.25, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-2-methoxy-3,4-dihydro-2H-chromen-6-yl]propanoate is sourced from PubChem (CID 118864013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).