ethane;2-[[(E)-3-[4-[(1-ethyltriazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]benzoic acid

C24H28N4O5 — CID 143602565

IUPACethane;2-[[(E)-3-[4-[(1-ethyltriazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]benzoic acid
SMILESCC.CCn1cc(COc2ccc(/C=C/C(=O)Nc3ccccc3C(=O)O)cc2OC)nn1
InChIInChI=1S/C22H22N4O5.C2H6/c1-3-26-13-16(24-25-26)14-31-19-10-8-15(12-20(19)30-2)9-11-21(27)23-18-7-5-4-6-17(18)22(28)29;1-2/h4-13H,3,14H2,1-2H3,(H,23,27)(H,28,29);1-2H3/b11-9+;
InChIKeyKBTWPDVHJXDOKL-LBEJWNQZSA-N
MW452.51 g/mol
LogP4.26
Rot. Bonds9

About ethane;2-[[(E)-3-[4-[(1-ethyltriazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]benzoic acid

ethane;2-[[(E)-3-[4-[(1-ethyltriazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]benzoic acid (PubChem CID 143602565) has the molecular formula C24H28N4O5 and a molecular weight of 452.51 g/mol. Its IUPAC name is ethane;2-[[(E)-3-[4-[(1-ethyltriazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Nameethane;2-[[(E)-3-[4-[(1-ethyltriazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]benzoic acid
PubChem CID143602565
Molecular FormulaC24H28N4O5
Molecular Weight452.51 g/mol
Exact Mass452.21
IUPAC Nameethane;2-[[(E)-3-[4-[(1-ethyltriazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]benzoic acid
SMILESCC.CCn1cc(COc2ccc(/C=C/C(=O)Nc3ccccc3C(=O)O)cc2OC)nn1
InChIInChI=1S/C22H22N4O5.C2H6/c1-3-26-13-16(24-25-26)14-31-19-10-8-15(12-20(19)30-2)9-11-21(27)23-18-7-5-4-6-17(18)22(28)29;1-2/h4-13H,3,14H2,1-2H3,(H,23,27)(H,28,29);1-2H3/b11-9+;
InChIKeyKBTWPDVHJXDOKL-LBEJWNQZSA-N
XLogP4.26
TPSA115.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 89064883
2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 67889825
2-[[(E)-3-[3-methoxy-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid
CID 24855510
2-[3-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-4-methoxyphenyl]prop-2-enoylamino]benzoic acid
CID 74334429
2-[[(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]benzoic acid
CID 135290061
ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 1219697
2-[[(E)-3-[4-[[1-(2-anilino-2-oxoethyl)triazol-4-yl]methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]cyclohexa-1,5-diene-1-carboxylic acid
CID 135189757
3-(3,4-diethoxyphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 732806
methyl 2-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate
CID 4224140
2-[[(E)-3-(3-methoxy-4-phenylphenyl)prop-2-enoyl]amino]benzoic acid
CID 175283840
2-[[(E)-3-(4-cyclobutyloxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 67889721
2-[[(E)-3-[4-(4-hydroxy-2,4-dimethylpentan-2-yl)oxy-3-methoxyphenyl]prop-2-enoyl]amino]benzoic acid
CID 134468923

Frequently Asked Questions

What is the IUPAC name of ethane;2-[[(E)-3-[4-[(1-ethyltriazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]benzoic acid?
The IUPAC name of ethane;2-[[(E)-3-[4-[(1-ethyltriazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]benzoic acid (CID 143602565) is ethane;2-[[(E)-3-[4-[(1-ethyltriazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for ethane;2-[[(E)-3-[4-[(1-ethyltriazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for ethane;2-[[(E)-3-[4-[(1-ethyltriazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]benzoic acid is CC.CCn1cc(COc2ccc(/C=C/C(=O)Nc3ccccc3C(=O)O)cc2OC)nn1.
What is the InChIKey of ethane;2-[[(E)-3-[4-[(1-ethyltriazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]benzoic acid?
The InChIKey is KBTWPDVHJXDOKL-LBEJWNQZSA-N. The full InChI is InChI=1S/C22H22N4O5.C2H6/c1-3-26-13-16(24-25-26)14-31-19-10-8-15(12-20(19)30-2)9-11-21(27)23-18-7-5-4-6-17(18)22(28)29;1-2/h4-13H,3,14H2,1-2H3,(H,23,27)(H,28,29);1-2H3/b11-9+;.
What are the key properties of ethane;2-[[(E)-3-[4-[(1-ethyltriazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]benzoic acid?
ethane;2-[[(E)-3-[4-[(1-ethyltriazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]benzoic acid has a molecular weight of 452.51 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[[(E)-3-[4-[(1-ethyltriazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 143602565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).