3-[4-(2,6-dichloro-4-fluorophenyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-7-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid

C26H18Cl2F3NO4 — CID 146565698

IUPAC3-[4-(2,6-dichloro-4-fluorophenyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-7-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid
SMILESO=C(NC(Cc1ccc(-c2c(Cl)cc(F)cc2Cl)c2c1C1CC1CO2)C(=O)O)c1c(F)cccc1F
InChIInChI=1S/C26H18Cl2F3NO4/c27-16-8-13(29)9-17(28)22(16)14-5-4-11(21-15-6-12(15)10-36-24(14)21)7-20(26(34)35)32-25(33)23-18(30)2-1-3-19(23)31/h1-5,8-9,12,15,20H,6-7,10H2,(H,32,33)(H,34,35)
InChIKeyJWANRPCWILRBOY-UHFFFAOYSA-N
MW536.33 g/mol
LogP6.00
Rot. Bonds6

About 3-[4-(2,6-dichloro-4-fluorophenyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-7-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid

3-[4-(2,6-dichloro-4-fluorophenyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-7-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid (PubChem CID 146565698) has the molecular formula C26H18Cl2F3NO4 and a molecular weight of 536.33 g/mol. Its IUPAC name is 3-[4-(2,6-dichloro-4-fluorophenyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-7-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[4-(2,6-dichloro-4-fluorophenyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-7-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid
PubChem CID146565698
Molecular FormulaC26H18Cl2F3NO4
Molecular Weight536.33 g/mol
Exact Mass535.06
IUPAC Name3-[4-(2,6-dichloro-4-fluorophenyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-7-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid
SMILESO=C(NC(Cc1ccc(-c2c(Cl)cc(F)cc2Cl)c2c1C1CC1CO2)C(=O)O)c1c(F)cccc1F
InChIInChI=1S/C26H18Cl2F3NO4/c27-16-8-13(29)9-17(28)22(16)14-5-4-11(21-15-6-12(15)10-36-24(14)21)7-20(26(34)35)32-25(33)23-18(30)2-1-3-19(23)31/h1-5,8-9,12,15,20H,6-7,10H2,(H,32,33)(H,34,35)
InChIKeyJWANRPCWILRBOY-UHFFFAOYSA-N
XLogP6.00
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.33
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[4-(2,6-dichloro-4-fluorophenyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-7-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid with MolForge

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Related Compounds

2-amino-3-[4-(2,6-dichloro-4-fluorophenyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-7-yl]propanoic acid
CID 146565470
methyl (2S)-2-amino-3-[4-(2,6-dichloro-4-fluorophenyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-7-yl]propanoate
CID 151911029
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[7-(2,6-dichloro-4-fluorophenyl)-1,3-dihydro-2-benzofuran-4-yl]propanoic acid
CID 146565635
methyl (2S)-3-[5-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate
CID 146614888
(2S)-3-[8-[2-chloro-6-(difluoromethoxy)-4-fluorophenyl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid
CID 146615238
(2S)-3-[8-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
CID 146615703
(2S)-3-[8-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]propanoic acid
CID 146565586
(2S)-3-[5-(2,6-dichloro-4-fluorophenyl)quinolin-8-yl]-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
CID 146584808
3-[5-(2,6-dichloro-4-fluorophenyl)quinolin-8-yl]-2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
CID 146584760
(2S)-3-[5-(2,6-dichloro-4-fluorophenyl)quinolin-8-yl]-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]propanoic acid
CID 146584537
(2S)-3-[8-(2,6-dichloro-4-isocyanophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]propanoic acid
CID 159264927
2-[(2,6-difluorobenzoyl)amino]-3-[8-(5-fluoroquinolin-8-yl)quinolin-5-yl]propanoic acid
CID 146566997

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,6-dichloro-4-fluorophenyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-7-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid?
The IUPAC name of 3-[4-(2,6-dichloro-4-fluorophenyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-7-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid (CID 146565698) is 3-[4-(2,6-dichloro-4-fluorophenyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-7-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-[4-(2,6-dichloro-4-fluorophenyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-7-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid?
The canonical SMILES for 3-[4-(2,6-dichloro-4-fluorophenyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-7-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid is O=C(NC(Cc1ccc(-c2c(Cl)cc(F)cc2Cl)c2c1C1CC1CO2)C(=O)O)c1c(F)cccc1F.
What is the InChIKey of 3-[4-(2,6-dichloro-4-fluorophenyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-7-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid?
The InChIKey is JWANRPCWILRBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Cl2F3NO4/c27-16-8-13(29)9-17(28)22(16)14-5-4-11(21-15-6-12(15)10-36-24(14)21)7-20(26(34)35)32-25(33)23-18(30)2-1-3-19(23)31/h1-5,8-9,12,15,20H,6-7,10H2,(H,32,33)(H,34,35).
What are the key properties of 3-[4-(2,6-dichloro-4-fluorophenyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-7-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid?
3-[4-(2,6-dichloro-4-fluorophenyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-7-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid has a molecular weight of 536.33 g/mol, XLogP of 6.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,6-dichloro-4-fluorophenyl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-7-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 146565698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).