methyl 2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(7-fluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoate

C25H20ClF2N3O4 — CID 174152858

IUPACmethyl 2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(7-fluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoate
SMILESCOC(=O)C(Cc1ccc(-n2c(=O)n(C)c3cccc(F)c32)cc1)NC(=O)c1c(F)cccc1Cl
InChIInChI=1S/C25H20ClF2N3O4/c1-30-20-8-4-7-18(28)22(20)31(25(30)34)15-11-9-14(10-12-15)13-19(24(33)35-2)29-23(32)21-16(26)5-3-6-17(21)27/h3-12,19H,13H2,1-2H3,(H,29,32)
InChIKeyYIBGBBVLCWUOFQ-UHFFFAOYSA-N
MW499.90 g/mol
LogP3.77
Rot. Bonds6

About methyl 2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(7-fluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoate

methyl 2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(7-fluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoate (PubChem CID 174152858) has the molecular formula C25H20ClF2N3O4 and a molecular weight of 499.90 g/mol. Its IUPAC name is methyl 2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(7-fluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(7-fluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoate
PubChem CID174152858
Molecular FormulaC25H20ClF2N3O4
Molecular Weight499.90 g/mol
Exact Mass499.11
IUPAC Namemethyl 2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(7-fluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoate
SMILESCOC(=O)C(Cc1ccc(-n2c(=O)n(C)c3cccc(F)c32)cc1)NC(=O)c1c(F)cccc1Cl
InChIInChI=1S/C25H20ClF2N3O4/c1-30-20-8-4-7-18(28)22(20)31(25(30)34)15-11-9-14(10-12-15)13-19(24(33)35-2)29-23(32)21-16(26)5-3-6-17(21)27/h3-12,19H,13H2,1-2H3,(H,29,32)
InChIKeyYIBGBBVLCWUOFQ-UHFFFAOYSA-N
XLogP3.77
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.90
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(7-fluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoate with MolForge

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Related Compounds

(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(5,7-difluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoic acid
CID 164588569
methyl 2-[(2-chloro-6-fluorobenzoyl)amino]-3-phenylpropanoate
CID 110493573
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(3-cyclopropyl-7-fluoro-2-oxobenzimidazol-1-yl)phenyl]propanoic acid
CID 164588572
[3-chloro-2-[[(2S)-3-[4-(6-hydroxy-1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]chloranium
CID 143067371
propan-2-yl (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[1-methyl-6-(methylaminomethyl)-2,4-dioxoquinazolin-3-yl]phenyl]propanoate
CID 59679376
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[6-(chloromethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid
CID 69200433
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-4-[4-(5,7-difluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]butanoic acid
CID 170341839
methyl (2S)-2-amino-3-[4-(7-chloro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoate
CID 164588592
2,6-dichloro-N-[(2S)-1-(methylamino)-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]-1-oxopropan-2-yl]benzamide
CID 10218084
chloromethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoate
CID 10239636
methyl (2S)-3-[4-(5-chloro-3-cyclopropyl-2-oxobenzimidazol-1-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 164588616
methyl (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[5'-(dimethylamino)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]phenyl]propanoate
CID 164588607

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(7-fluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoate?
The IUPAC name of methyl 2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(7-fluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoate (CID 174152858) is methyl 2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(7-fluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoate.
What is the SMILES notation for methyl 2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(7-fluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoate?
The canonical SMILES for methyl 2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(7-fluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoate is COC(=O)C(Cc1ccc(-n2c(=O)n(C)c3cccc(F)c32)cc1)NC(=O)c1c(F)cccc1Cl.
What is the InChIKey of methyl 2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(7-fluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoate?
The InChIKey is YIBGBBVLCWUOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF2N3O4/c1-30-20-8-4-7-18(28)22(20)31(25(30)34)15-11-9-14(10-12-15)13-19(24(33)35-2)29-23(32)21-16(26)5-3-6-17(21)27/h3-12,19H,13H2,1-2H3,(H,29,32).
What are the key properties of methyl 2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(7-fluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoate?
methyl 2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(7-fluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoate has a molecular weight of 499.90 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(7-fluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoate is sourced from PubChem (CID 174152858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).