ethane;3-[[(3E)-3-methylhexa-1,3,5-trien-2-yl]-pent-1-en-2-ylamino]benzoic acid

C21H29NO2 — CID 143553030

IUPACethane;3-[[(3E)-3-methylhexa-1,3,5-trien-2-yl]-pent-1-en-2-ylamino]benzoic acid
SMILESC=C/C=C(\C)C(=C)N(C(=C)CCC)c1cccc(C(=O)O)c1.CC
InChIInChI=1S/C19H23NO2.C2H6/c1-6-9-14(3)16(5)20(15(4)10-7-2)18-12-8-11-17(13-18)19(21)22;1-2/h6,8-9,11-13H,1,4-5,7,10H2,2-3H3,(H,21,22);1-2H3/b14-9+;
InChIKeyJWXLXTZLHAJFTB-KYIGKLDSSA-N
MW327.47 g/mol
LogP6.18
Rot. Bonds8

About ethane;3-[[(3E)-3-methylhexa-1,3,5-trien-2-yl]-pent-1-en-2-ylamino]benzoic acid

ethane;3-[[(3E)-3-methylhexa-1,3,5-trien-2-yl]-pent-1-en-2-ylamino]benzoic acid (PubChem CID 143553030) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is ethane;3-[[(3E)-3-methylhexa-1,3,5-trien-2-yl]-pent-1-en-2-ylamino]benzoic acid.

Molecular Properties

Compound Nameethane;3-[[(3E)-3-methylhexa-1,3,5-trien-2-yl]-pent-1-en-2-ylamino]benzoic acid
PubChem CID143553030
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Nameethane;3-[[(3E)-3-methylhexa-1,3,5-trien-2-yl]-pent-1-en-2-ylamino]benzoic acid
SMILESC=C/C=C(\C)C(=C)N(C(=C)CCC)c1cccc(C(=O)O)c1.CC
InChIInChI=1S/C19H23NO2.C2H6/c1-6-9-14(3)16(5)20(15(4)10-7-2)18-12-8-11-17(13-18)19(21)22;1-2/h6,8-9,11-13H,1,4-5,7,10H2,2-3H3,(H,21,22);1-2H3/b14-9+;
InChIKeyJWXLXTZLHAJFTB-KYIGKLDSSA-N
XLogP6.18
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.47
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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3-(dihexylamino)benzoic acid
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(2E)-2-methyl-1-phenylpenta-2,4-dien-1-one
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CID 101061815
benzene-1,3-dicarboxylic acid;bis(prop-2-enylphosphane)
CID 173419635
3-[(3E)-hexa-1,3,5-trien-3-yl]benzoic acid
CID 118859642
3-bromobenzoic acid;ethane
CID 143530590
3-[amino-[(Z)-prop-1-enyl]amino]benzoic acid
CID 143217809
1-[3-(dimethylamino)phenyl]butan-1-one
CID 67236885
3-[ethyl(prop-2-enoxy)carbamoyl]benzoic acid
CID 86052067
1-carboxy-3-[propyl(sulfinato)amino]benzene
CID 69305222
3-[2-carboxyethyl(2,2-dimethylpropanoyl)amino]benzoic acid
CID 82321079

Frequently Asked Questions

What is the IUPAC name of ethane;3-[[(3E)-3-methylhexa-1,3,5-trien-2-yl]-pent-1-en-2-ylamino]benzoic acid?
The IUPAC name of ethane;3-[[(3E)-3-methylhexa-1,3,5-trien-2-yl]-pent-1-en-2-ylamino]benzoic acid (CID 143553030) is ethane;3-[[(3E)-3-methylhexa-1,3,5-trien-2-yl]-pent-1-en-2-ylamino]benzoic acid.
What is the SMILES notation for ethane;3-[[(3E)-3-methylhexa-1,3,5-trien-2-yl]-pent-1-en-2-ylamino]benzoic acid?
The canonical SMILES for ethane;3-[[(3E)-3-methylhexa-1,3,5-trien-2-yl]-pent-1-en-2-ylamino]benzoic acid is C=C/C=C(\C)C(=C)N(C(=C)CCC)c1cccc(C(=O)O)c1.CC.
What is the InChIKey of ethane;3-[[(3E)-3-methylhexa-1,3,5-trien-2-yl]-pent-1-en-2-ylamino]benzoic acid?
The InChIKey is JWXLXTZLHAJFTB-KYIGKLDSSA-N. The full InChI is InChI=1S/C19H23NO2.C2H6/c1-6-9-14(3)16(5)20(15(4)10-7-2)18-12-8-11-17(13-18)19(21)22;1-2/h6,8-9,11-13H,1,4-5,7,10H2,2-3H3,(H,21,22);1-2H3/b14-9+;.
What are the key properties of ethane;3-[[(3E)-3-methylhexa-1,3,5-trien-2-yl]-pent-1-en-2-ylamino]benzoic acid?
ethane;3-[[(3E)-3-methylhexa-1,3,5-trien-2-yl]-pent-1-en-2-ylamino]benzoic acid has a molecular weight of 327.47 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[[(3E)-3-methylhexa-1,3,5-trien-2-yl]-pent-1-en-2-ylamino]benzoic acid is sourced from PubChem (CID 143553030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).