4-[(3-bromo-2,4-dimethoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butanoic acid

C23H20BrCl2NO5 — CID 22397033

IUPAC4-[(3-bromo-2,4-dimethoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butanoic acid
SMILESCOc1c(Br)c(OC)c2ccccc2c1C(=O)NCC(CC(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H20BrCl2NO5/c1-31-21-15-6-4-3-5-14(15)19(22(32-2)20(21)24)23(30)27-11-13(10-18(28)29)12-7-8-16(25)17(26)9-12/h3-9,13H,10-11H2,1-2H3,(H,27,30)(H,28,29)
InChIKeySYQZMITZLRSMQM-UHFFFAOYSA-N
MW541.23 g/mol
LogP5.91
Rot. Bonds8

About 4-[(3-bromo-2,4-dimethoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butanoic acid

4-[(3-bromo-2,4-dimethoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butanoic acid (PubChem CID 22397033) has the molecular formula C23H20BrCl2NO5 and a molecular weight of 541.23 g/mol. Its IUPAC name is 4-[(3-bromo-2,4-dimethoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butanoic acid.

Molecular Properties

Compound Name4-[(3-bromo-2,4-dimethoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butanoic acid
PubChem CID22397033
Molecular FormulaC23H20BrCl2NO5
Molecular Weight541.23 g/mol
Exact Mass538.99
IUPAC Name4-[(3-bromo-2,4-dimethoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butanoic acid
SMILESCOc1c(Br)c(OC)c2ccccc2c1C(=O)NCC(CC(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H20BrCl2NO5/c1-31-21-15-6-4-3-5-14(15)19(22(32-2)20(21)24)23(30)27-11-13(10-18(28)29)12-7-8-16(25)17(26)9-12/h3-9,13H,10-11H2,1-2H3,(H,27,30)(H,28,29)
InChIKeySYQZMITZLRSMQM-UHFFFAOYSA-N
XLogP5.91
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.23
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(3-bromo-2,4-dimethoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butanoic acid with MolForge

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Related Compounds

(3S)-4-[(3-bromo-2,4-dimethylnaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butanoic acid
CID 59088573
4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butanoic acid
CID 22397022
(3S)-4-[(3-cyano-2-methoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butanoic acid
CID 20794246
N-[(2S)-4-amino-2-(3,4-dichlorophenyl)-4-oxobutyl]-3-bromo-2,4-dimethoxy-N-methylnaphthalene-1-carboxamide
CID 59088575
4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(3-methoxyphenyl)butanoic acid
CID 135357254
N-[4-amino-2-(3,4-dichlorophenyl)-4-oxobutyl]-3-cyano-2-ethylnaphthalene-1-carboxamide
CID 22397026
4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-phenylbutanoic acid
CID 135357796
3-(3,4-dichlorophenyl)-3-phenylpropanoic acid
CID 3018921
3-(3,4-dichlorophenyl)-5-oxo-5-(3-phenylpropylamino)pentanoic acid
CID 70195286
3-(2-bromophenyl)-3-(3,4-dichlorophenyl)propanoic acid
CID 22218648
N-[4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)butyl]-3-cyano-2-hydroxynaphthalene-1-carboxamide
CID 23018608
4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)butanoic acid
CID 135358158

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-2,4-dimethoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butanoic acid?
The IUPAC name of 4-[(3-bromo-2,4-dimethoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butanoic acid (CID 22397033) is 4-[(3-bromo-2,4-dimethoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butanoic acid.
What is the SMILES notation for 4-[(3-bromo-2,4-dimethoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butanoic acid?
The canonical SMILES for 4-[(3-bromo-2,4-dimethoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butanoic acid is COc1c(Br)c(OC)c2ccccc2c1C(=O)NCC(CC(=O)O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-[(3-bromo-2,4-dimethoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butanoic acid?
The InChIKey is SYQZMITZLRSMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrCl2NO5/c1-31-21-15-6-4-3-5-14(15)19(22(32-2)20(21)24)23(30)27-11-13(10-18(28)29)12-7-8-16(25)17(26)9-12/h3-9,13H,10-11H2,1-2H3,(H,27,30)(H,28,29).
What are the key properties of 4-[(3-bromo-2,4-dimethoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butanoic acid?
4-[(3-bromo-2,4-dimethoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butanoic acid has a molecular weight of 541.23 g/mol, XLogP of 5.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-2,4-dimethoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butanoic acid is sourced from PubChem (CID 22397033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).