4-[2-[3-[[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-methoxyphenyl]butanoyl]benzoic acid

C29H21ClF9NO6 — CID 154622987

IUPAC4-[2-[3-[[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-methoxyphenyl]butanoyl]benzoic acid
SMILESCCC(C(=O)c1ccc(C(=O)O)cc1)c1cccc(C(=O)Nc2c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2OC(F)F)c1OC
InChIInChI=1S/C29H21ClF9NO6/c1-3-16(22(41)13-7-9-14(10-8-13)25(43)44)17-5-4-6-18(23(17)45-2)24(42)40-21-19(30)11-15(12-20(21)46-26(31)32)27(33,28(34,35)36)29(37,38)39/h4-12,16,26H,3H2,1-2H3,(H,40,42)(H,43,44)
InChIKeySCGPIDQGDBMJNA-UHFFFAOYSA-N
MW685.92 g/mol
LogP8.57
Rot. Bonds11

About 4-[2-[3-[[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-methoxyphenyl]butanoyl]benzoic acid

4-[2-[3-[[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-methoxyphenyl]butanoyl]benzoic acid (PubChem CID 154622987) has the molecular formula C29H21ClF9NO6 and a molecular weight of 685.92 g/mol. Its IUPAC name is 4-[2-[3-[[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-methoxyphenyl]butanoyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[3-[[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-methoxyphenyl]butanoyl]benzoic acid
PubChem CID154622987
Molecular FormulaC29H21ClF9NO6
Molecular Weight685.92 g/mol
Exact Mass685.09
IUPAC Name4-[2-[3-[[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-methoxyphenyl]butanoyl]benzoic acid
SMILESCCC(C(=O)c1ccc(C(=O)O)cc1)c1cccc(C(=O)Nc2c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2OC(F)F)c1OC
InChIInChI=1S/C29H21ClF9NO6/c1-3-16(22(41)13-7-9-14(10-8-13)25(43)44)17-5-4-6-18(23(17)45-2)24(42)40-21-19(30)11-15(12-20(21)46-26(31)32)27(33,28(34,35)36)29(37,38)39/h4-12,16,26H,3H2,1-2H3,(H,40,42)(H,43,44)
InChIKeySCGPIDQGDBMJNA-UHFFFAOYSA-N
XLogP8.57
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.92
LogP ≤ 58.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[2-[3-[[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-methoxyphenyl]butanoyl]benzoic acid with MolForge

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Related Compounds

N-[3-[[2-bromo-4-(1-chloro-1,1,2,3,3,3-hexafluoropropan-2-yl)-6-(difluoromethoxy)phenyl]carbamoyl]-2-methoxyphenyl]-N-ethylpyridin-1-ium-4-carboxamide
CID 140761663
3-[(4-cyanobenzoyl)-ethylamino]-N-[2-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-2-methoxybenzamide
CID 154622946
3-[(4-cyanobenzoyl)amino]-N-[2-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-hydroxyphenyl]-2-methoxybenzamide
CID 155051797
N-[2-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-3-[ethyl-(2-methoxybenzoyl)amino]-2-fluorobenzamide
CID 154622963
N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-fluoro-3-[(4-fluorobenzoyl)-methylamino]benzamide
CID 155095632
N-[3-chloro-4-(difluoromethoxy)phenyl]-2,3-dimethoxybenzamide
CID 26901544
N-[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methoxy-3-(methylamino)benzamide
CID 89492756
3-benzamido-N-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-fluorobenzamide
CID 153361413
2-(difluoromethoxy)-N-[2,6-di(propan-2-yl)phenyl]benzamide
CID 8778786
ethyl 2-[3-[[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-fluoro-N-(pyridine-3-carbonyl)anilino]acetate
CID 175592378
N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[(2-chloro-4-fluorobenzoyl)-methylamino]-4-cyanobenzamide
CID 146259292
3-[(2,3-dimethoxybenzoyl)amino]-4-propan-2-yloxybenzoic acid
CID 119196298

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-methoxyphenyl]butanoyl]benzoic acid?
The IUPAC name of 4-[2-[3-[[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-methoxyphenyl]butanoyl]benzoic acid (CID 154622987) is 4-[2-[3-[[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-methoxyphenyl]butanoyl]benzoic acid.
What is the SMILES notation for 4-[2-[3-[[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-methoxyphenyl]butanoyl]benzoic acid?
The canonical SMILES for 4-[2-[3-[[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-methoxyphenyl]butanoyl]benzoic acid is CCC(C(=O)c1ccc(C(=O)O)cc1)c1cccc(C(=O)Nc2c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2OC(F)F)c1OC.
What is the InChIKey of 4-[2-[3-[[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-methoxyphenyl]butanoyl]benzoic acid?
The InChIKey is SCGPIDQGDBMJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClF9NO6/c1-3-16(22(41)13-7-9-14(10-8-13)25(43)44)17-5-4-6-18(23(17)45-2)24(42)40-21-19(30)11-15(12-20(21)46-26(31)32)27(33,28(34,35)36)29(37,38)39/h4-12,16,26H,3H2,1-2H3,(H,40,42)(H,43,44).
What are the key properties of 4-[2-[3-[[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-methoxyphenyl]butanoyl]benzoic acid?
4-[2-[3-[[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-methoxyphenyl]butanoyl]benzoic acid has a molecular weight of 685.92 g/mol, XLogP of 8.57, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]carbamoyl]-2-methoxyphenyl]butanoyl]benzoic acid is sourced from PubChem (CID 154622987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).