4-[[4-[1-(4-amino-2-propan-2-yloxyphenyl)ethenylamino]-2-hydroxybenzoyl]amino]-3-propan-2-yloxybenzoic acid

C28H31N3O6 — CID 144771198

IUPAC4-[[4-[1-(4-amino-2-propan-2-yloxyphenyl)ethenylamino]-2-hydroxybenzoyl]amino]-3-propan-2-yloxybenzoic acid
SMILESC=C(Nc1ccc(C(=O)Nc2ccc(C(=O)O)cc2OC(C)C)c(O)c1)c1ccc(N)cc1OC(C)C
InChIInChI=1S/C28H31N3O6/c1-15(2)36-25-13-19(29)7-9-21(25)17(5)30-20-8-10-22(24(32)14-20)27(33)31-23-11-6-18(28(34)35)12-26(23)37-16(3)4/h6-16,30,32H,5,29H2,1-4H3,(H,31,33)(H,34,35)
InChIKeyDWXQBRZDHLGCGN-UHFFFAOYSA-N
MW505.57 g/mol
LogP5.58
Rot. Bonds10

About 4-[[4-[1-(4-amino-2-propan-2-yloxyphenyl)ethenylamino]-2-hydroxybenzoyl]amino]-3-propan-2-yloxybenzoic acid

4-[[4-[1-(4-amino-2-propan-2-yloxyphenyl)ethenylamino]-2-hydroxybenzoyl]amino]-3-propan-2-yloxybenzoic acid (PubChem CID 144771198) has the molecular formula C28H31N3O6 and a molecular weight of 505.57 g/mol. Its IUPAC name is 4-[[4-[1-(4-amino-2-propan-2-yloxyphenyl)ethenylamino]-2-hydroxybenzoyl]amino]-3-propan-2-yloxybenzoic acid.

Molecular Properties

Compound Name4-[[4-[1-(4-amino-2-propan-2-yloxyphenyl)ethenylamino]-2-hydroxybenzoyl]amino]-3-propan-2-yloxybenzoic acid
PubChem CID144771198
Molecular FormulaC28H31N3O6
Molecular Weight505.57 g/mol
Exact Mass505.22
IUPAC Name4-[[4-[1-(4-amino-2-propan-2-yloxyphenyl)ethenylamino]-2-hydroxybenzoyl]amino]-3-propan-2-yloxybenzoic acid
SMILESC=C(Nc1ccc(C(=O)Nc2ccc(C(=O)O)cc2OC(C)C)c(O)c1)c1ccc(N)cc1OC(C)C
InChIInChI=1S/C28H31N3O6/c1-15(2)36-25-13-19(29)7-9-21(25)17(5)30-20-8-10-22(24(32)14-20)27(33)31-23-11-6-18(28(34)35)12-26(23)37-16(3)4/h6-16,30,32H,5,29H2,1-4H3,(H,31,33)(H,34,35)
InChIKeyDWXQBRZDHLGCGN-UHFFFAOYSA-N
XLogP5.58
TPSA143.14 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.57
LogP ≤ 55.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(3-chloro-4-methyl-5-propan-2-yloxybenzoyl)amino]-2-hydroxybenzoic acid
CID 67977754
4-amino-N-(4-aminophenyl)-2-hydroxybenzamide
CID 18931495
4-amino-N-(3-hydroxy-4-methylphenyl)-2-methoxybenzamide
CID 107699351
4-amino-2-propan-2-yloxybenzamide
CID 53495725
4-[[4-[4-[(2-butan-2-yloxy-4-carboxyphenyl)carbamoyl]-3-propan-2-yloxyphenyl]-2-(2-methylbutoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoic acid
CID 177268645
4-[[(Z)-1-(4-amino-2-propan-2-yloxyphenyl)-5-methyl-1-oxohex-2-en-3-yl]amino]-2-propan-2-yloxybenzamide
CID 53496264
4-amino-N-(3-chloro-4-propan-2-yloxyphenyl)benzamide
CID 43712010
methyl 4-[[2-hydroxy-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate
CID 121360358
4-amino-2-[(2-hydroxy-4-methylbenzoyl)amino]benzoic acid
CID 63116147
4-[(5-bromo-2-propan-2-yloxybenzoyl)amino]benzoic acid
CID 54856038
4-[[4-[[4-[[4-amino-2-methyl-3-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]pent-4-enoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]-3-butan-2-yloxybenzoic acid
CID 163744518
tert-butyl 4-[[4-[(4-aminobenzoyl)amino]-3-propan-2-yloxy-2-prop-2-enoxybenzoyl]amino]benzoate
CID 176658165

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-(4-amino-2-propan-2-yloxyphenyl)ethenylamino]-2-hydroxybenzoyl]amino]-3-propan-2-yloxybenzoic acid?
The IUPAC name of 4-[[4-[1-(4-amino-2-propan-2-yloxyphenyl)ethenylamino]-2-hydroxybenzoyl]amino]-3-propan-2-yloxybenzoic acid (CID 144771198) is 4-[[4-[1-(4-amino-2-propan-2-yloxyphenyl)ethenylamino]-2-hydroxybenzoyl]amino]-3-propan-2-yloxybenzoic acid.
What is the SMILES notation for 4-[[4-[1-(4-amino-2-propan-2-yloxyphenyl)ethenylamino]-2-hydroxybenzoyl]amino]-3-propan-2-yloxybenzoic acid?
The canonical SMILES for 4-[[4-[1-(4-amino-2-propan-2-yloxyphenyl)ethenylamino]-2-hydroxybenzoyl]amino]-3-propan-2-yloxybenzoic acid is C=C(Nc1ccc(C(=O)Nc2ccc(C(=O)O)cc2OC(C)C)c(O)c1)c1ccc(N)cc1OC(C)C.
What is the InChIKey of 4-[[4-[1-(4-amino-2-propan-2-yloxyphenyl)ethenylamino]-2-hydroxybenzoyl]amino]-3-propan-2-yloxybenzoic acid?
The InChIKey is DWXQBRZDHLGCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O6/c1-15(2)36-25-13-19(29)7-9-21(25)17(5)30-20-8-10-22(24(32)14-20)27(33)31-23-11-6-18(28(34)35)12-26(23)37-16(3)4/h6-16,30,32H,5,29H2,1-4H3,(H,31,33)(H,34,35).
What are the key properties of 4-[[4-[1-(4-amino-2-propan-2-yloxyphenyl)ethenylamino]-2-hydroxybenzoyl]amino]-3-propan-2-yloxybenzoic acid?
4-[[4-[1-(4-amino-2-propan-2-yloxyphenyl)ethenylamino]-2-hydroxybenzoyl]amino]-3-propan-2-yloxybenzoic acid has a molecular weight of 505.57 g/mol, XLogP of 5.58, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[1-(4-amino-2-propan-2-yloxyphenyl)ethenylamino]-2-hydroxybenzoyl]amino]-3-propan-2-yloxybenzoic acid is sourced from PubChem (CID 144771198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).