4-[2-[[2-[4-[1-(2-methylanilino)ethenylamino]phenyl]acetyl]-prop-2-enylamino]ethoxy]benzoic acid

C29H31N3O4 — CID 142036435

IUPAC4-[2-[[2-[4-[1-(2-methylanilino)ethenylamino]phenyl]acetyl]-prop-2-enylamino]ethoxy]benzoic acid
SMILESC=CCN(CCOc1ccc(C(=O)O)cc1)C(=O)Cc1ccc(NC(=C)Nc2ccccc2C)cc1
InChIInChI=1S/C29H31N3O4/c1-4-17-32(18-19-36-26-15-11-24(12-16-26)29(34)35)28(33)20-23-9-13-25(14-10-23)30-22(3)31-27-8-6-5-7-21(27)2/h4-16,30-31H,1,3,17-20H2,2H3,(H,34,35)
InChIKeyMKAMVZVZMABLOW-UHFFFAOYSA-N
MW485.58 g/mol
LogP5.32
Rot. Bonds13

About 4-[2-[[2-[4-[1-(2-methylanilino)ethenylamino]phenyl]acetyl]-prop-2-enylamino]ethoxy]benzoic acid

4-[2-[[2-[4-[1-(2-methylanilino)ethenylamino]phenyl]acetyl]-prop-2-enylamino]ethoxy]benzoic acid (PubChem CID 142036435) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is 4-[2-[[2-[4-[1-(2-methylanilino)ethenylamino]phenyl]acetyl]-prop-2-enylamino]ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[[2-[4-[1-(2-methylanilino)ethenylamino]phenyl]acetyl]-prop-2-enylamino]ethoxy]benzoic acid
PubChem CID142036435
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC Name4-[2-[[2-[4-[1-(2-methylanilino)ethenylamino]phenyl]acetyl]-prop-2-enylamino]ethoxy]benzoic acid
SMILESC=CCN(CCOc1ccc(C(=O)O)cc1)C(=O)Cc1ccc(NC(=C)Nc2ccccc2C)cc1
InChIInChI=1S/C29H31N3O4/c1-4-17-32(18-19-36-26-15-11-24(12-16-26)29(34)35)28(33)20-23-9-13-25(14-10-23)30-22(3)31-27-8-6-5-7-21(27)2/h4-16,30-31H,1,3,17-20H2,2H3,(H,34,35)
InChIKeyMKAMVZVZMABLOW-UHFFFAOYSA-N
XLogP5.32
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[1-[2-[4-[1-(2-methylanilino)ethenylamino]phenyl]acetyl]-4-naphthalen-2-yloxypyrrolidin-2-yl]methoxy]benzoic acid
CID 142036250
4-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]benzoic acid
CID 10280127
4-[2-[cyclohexyl-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethoxy]benzoic acid
CID 20738315
ethane;4-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid
CID 158565668
4-[2-[cyclopropyl-[2-[3-methoxy-4-[[(Z)-1-(2-methylanilino)hex-1-enyl]amino]phenyl]acetyl]amino]ethoxy]benzoic acid
CID 142036552
4-[2-[bis(prop-2-enyl)amino]-2-oxoethoxy]benzoic acid
CID 43214193
2-(4-cyanophenyl)-N-(2-methoxyethyl)-N-prop-2-enylacetamide
CID 103338978
4-[2-[[4-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-methylidene-3-oxobutyl]amino]ethoxy]benzoic acid
CID 69333049
3-[acetyl(prop-2-enyl)amino]-N-(4-phenylmethoxyphenyl)propanamide
CID 113115673
2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-N-[2-(4-methylphenoxy)ethyl]-N-(2-morpholin-4-ylethyl)acetamide
CID 20737947
4-(2-methoxyethoxy)-N,N-bis(prop-2-enyl)benzamide
CID 17353510
4-[3-(2-methylphenyl)propoxy]benzoic acid
CID 70113014

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-[4-[1-(2-methylanilino)ethenylamino]phenyl]acetyl]-prop-2-enylamino]ethoxy]benzoic acid?
The IUPAC name of 4-[2-[[2-[4-[1-(2-methylanilino)ethenylamino]phenyl]acetyl]-prop-2-enylamino]ethoxy]benzoic acid (CID 142036435) is 4-[2-[[2-[4-[1-(2-methylanilino)ethenylamino]phenyl]acetyl]-prop-2-enylamino]ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-[[2-[4-[1-(2-methylanilino)ethenylamino]phenyl]acetyl]-prop-2-enylamino]ethoxy]benzoic acid?
The canonical SMILES for 4-[2-[[2-[4-[1-(2-methylanilino)ethenylamino]phenyl]acetyl]-prop-2-enylamino]ethoxy]benzoic acid is C=CCN(CCOc1ccc(C(=O)O)cc1)C(=O)Cc1ccc(NC(=C)Nc2ccccc2C)cc1.
What is the InChIKey of 4-[2-[[2-[4-[1-(2-methylanilino)ethenylamino]phenyl]acetyl]-prop-2-enylamino]ethoxy]benzoic acid?
The InChIKey is MKAMVZVZMABLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-4-17-32(18-19-36-26-15-11-24(12-16-26)29(34)35)28(33)20-23-9-13-25(14-10-23)30-22(3)31-27-8-6-5-7-21(27)2/h4-16,30-31H,1,3,17-20H2,2H3,(H,34,35).
What are the key properties of 4-[2-[[2-[4-[1-(2-methylanilino)ethenylamino]phenyl]acetyl]-prop-2-enylamino]ethoxy]benzoic acid?
4-[2-[[2-[4-[1-(2-methylanilino)ethenylamino]phenyl]acetyl]-prop-2-enylamino]ethoxy]benzoic acid has a molecular weight of 485.58 g/mol, XLogP of 5.32, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-[4-[1-(2-methylanilino)ethenylamino]phenyl]acetyl]-prop-2-enylamino]ethoxy]benzoic acid is sourced from PubChem (CID 142036435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).