3-chloro-4-[1-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]ethoxy]benzoic acid

C27H28ClN3O6 — CID 23512394

IUPAC3-chloro-4-[1-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]ethoxy]benzoic acid
SMILESCOc1cc(CC(=O)CNC(C)Oc2ccc(C(=O)O)cc2Cl)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C27H28ClN3O6/c1-16-6-4-5-7-22(16)30-27(35)31-23-10-8-18(13-25(23)36-3)12-20(32)15-29-17(2)37-24-11-9-19(26(33)34)14-21(24)28/h4-11,13-14,17,29H,12,15H2,1-3H3,(H,33,34)(H2,30,31,35)
InChIKeySAWWJHCKTCDYBI-UHFFFAOYSA-N
MW525.99 g/mol
LogP5.13
Rot. Bonds11

About 3-chloro-4-[1-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]ethoxy]benzoic acid

3-chloro-4-[1-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]ethoxy]benzoic acid (PubChem CID 23512394) has the molecular formula C27H28ClN3O6 and a molecular weight of 525.99 g/mol. Its IUPAC name is 3-chloro-4-[1-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]ethoxy]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[1-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]ethoxy]benzoic acid
PubChem CID23512394
Molecular FormulaC27H28ClN3O6
Molecular Weight525.99 g/mol
Exact Mass525.17
IUPAC Name3-chloro-4-[1-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]ethoxy]benzoic acid
SMILESCOc1cc(CC(=O)CNC(C)Oc2ccc(C(=O)O)cc2Cl)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C27H28ClN3O6/c1-16-6-4-5-7-22(16)30-27(35)31-23-10-8-18(13-25(23)36-3)12-20(32)15-29-17(2)37-24-11-9-19(26(33)34)14-21(24)28/h4-11,13-14,17,29H,12,15H2,1-3H3,(H,33,34)(H2,30,31,35)
InChIKeySAWWJHCKTCDYBI-UHFFFAOYSA-N
XLogP5.13
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.99
LogP ≤ 55.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[1-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]ethoxy]-3-piperidin-1-ylbenzoic acid
CID 23512113
3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutoxy]benzoic acid
CID 23512378
3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-1-(methylamino)-3-oxobutoxy]benzoic acid
CID 69333407
methanamine;3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutoxy]benzoic acid
CID 23512377
3-amino-4-[2-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]ethoxy]benzoic acid
CID 69332175
3-methoxy-4-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid
CID 23511700
3-chloro-4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
CID 20738095
1-[4-(4-amino-2-oxobutyl)-2-methoxyphenyl]-3-(2-methylphenyl)urea
CID 141036377
3-[[3-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]propyl-methylcarbamoyl]-methylamino]butanoic acid
CID 70086070
3-[[3-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]propyl-methylcarbamoyl]-methylamino]propanoic acid
CID 70137953
ethyl 3-methoxy-4-[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-3-oxobutoxy]benzoate;methanamine
CID 23511786
4-[2-[[4-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]-3-oxobutan-2-yl]amino]ethoxy]-3-methoxybenzoic acid
CID 69332393

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[1-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]ethoxy]benzoic acid?
The IUPAC name of 3-chloro-4-[1-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]ethoxy]benzoic acid (CID 23512394) is 3-chloro-4-[1-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]ethoxy]benzoic acid.
What is the SMILES notation for 3-chloro-4-[1-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]ethoxy]benzoic acid?
The canonical SMILES for 3-chloro-4-[1-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]ethoxy]benzoic acid is COc1cc(CC(=O)CNC(C)Oc2ccc(C(=O)O)cc2Cl)ccc1NC(=O)Nc1ccccc1C.
What is the InChIKey of 3-chloro-4-[1-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]ethoxy]benzoic acid?
The InChIKey is SAWWJHCKTCDYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O6/c1-16-6-4-5-7-22(16)30-27(35)31-23-10-8-18(13-25(23)36-3)12-20(32)15-29-17(2)37-24-11-9-19(26(33)34)14-21(24)28/h4-11,13-14,17,29H,12,15H2,1-3H3,(H,33,34)(H2,30,31,35).
What are the key properties of 3-chloro-4-[1-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]ethoxy]benzoic acid?
3-chloro-4-[1-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]ethoxy]benzoic acid has a molecular weight of 525.99 g/mol, XLogP of 5.13, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[1-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]ethoxy]benzoic acid is sourced from PubChem (CID 23512394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).