2-[[(3Z)-3-(4-chlorophenyl)-2-propan-2-ylidenehexa-3,5-dienoyl]-ethenylamino]acetic acid

C19H20ClNO3 — CID 145329613

IUPAC2-[[(3Z)-3-(4-chlorophenyl)-2-propan-2-ylidenehexa-3,5-dienoyl]-ethenylamino]acetic acid
SMILESC=C/C=C(\C(C(=O)N(C=C)CC(=O)O)=C(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClNO3/c1-5-7-16(14-8-10-15(20)11-9-14)18(13(3)4)19(24)21(6-2)12-17(22)23/h5-11H,1-2,12H2,3-4H3,(H,22,23)/b16-7-
InChIKeyWNTVOZCLRBAJRF-APSNUPSMSA-N
MW345.83 g/mol
LogP4.30
Rot. Bonds7

About 2-[[(3Z)-3-(4-chlorophenyl)-2-propan-2-ylidenehexa-3,5-dienoyl]-ethenylamino]acetic acid

2-[[(3Z)-3-(4-chlorophenyl)-2-propan-2-ylidenehexa-3,5-dienoyl]-ethenylamino]acetic acid (PubChem CID 145329613) has the molecular formula C19H20ClNO3 and a molecular weight of 345.83 g/mol. Its IUPAC name is 2-[[(3Z)-3-(4-chlorophenyl)-2-propan-2-ylidenehexa-3,5-dienoyl]-ethenylamino]acetic acid.

Molecular Properties

Compound Name2-[[(3Z)-3-(4-chlorophenyl)-2-propan-2-ylidenehexa-3,5-dienoyl]-ethenylamino]acetic acid
PubChem CID145329613
Molecular FormulaC19H20ClNO3
Molecular Weight345.83 g/mol
Exact Mass345.11
IUPAC Name2-[[(3Z)-3-(4-chlorophenyl)-2-propan-2-ylidenehexa-3,5-dienoyl]-ethenylamino]acetic acid
SMILESC=C/C=C(\C(C(=O)N(C=C)CC(=O)O)=C(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClNO3/c1-5-7-16(14-8-10-15(20)11-9-14)18(13(3)4)19(24)21(6-2)12-17(22)23/h5-11H,1-2,12H2,3-4H3,(H,22,23)/b16-7-
InChIKeyWNTVOZCLRBAJRF-APSNUPSMSA-N
XLogP4.30
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3Z)-3-(4-chlorophenyl)-2-propan-2-ylidenehexa-3,5-dienoyl]-ethenylamino]acetic acid?
The IUPAC name of 2-[[(3Z)-3-(4-chlorophenyl)-2-propan-2-ylidenehexa-3,5-dienoyl]-ethenylamino]acetic acid (CID 145329613) is 2-[[(3Z)-3-(4-chlorophenyl)-2-propan-2-ylidenehexa-3,5-dienoyl]-ethenylamino]acetic acid.
What is the SMILES notation for 2-[[(3Z)-3-(4-chlorophenyl)-2-propan-2-ylidenehexa-3,5-dienoyl]-ethenylamino]acetic acid?
The canonical SMILES for 2-[[(3Z)-3-(4-chlorophenyl)-2-propan-2-ylidenehexa-3,5-dienoyl]-ethenylamino]acetic acid is C=C/C=C(\C(C(=O)N(C=C)CC(=O)O)=C(C)C)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[(3Z)-3-(4-chlorophenyl)-2-propan-2-ylidenehexa-3,5-dienoyl]-ethenylamino]acetic acid?
The InChIKey is WNTVOZCLRBAJRF-APSNUPSMSA-N. The full InChI is InChI=1S/C19H20ClNO3/c1-5-7-16(14-8-10-15(20)11-9-14)18(13(3)4)19(24)21(6-2)12-17(22)23/h5-11H,1-2,12H2,3-4H3,(H,22,23)/b16-7-.
What are the key properties of 2-[[(3Z)-3-(4-chlorophenyl)-2-propan-2-ylidenehexa-3,5-dienoyl]-ethenylamino]acetic acid?
2-[[(3Z)-3-(4-chlorophenyl)-2-propan-2-ylidenehexa-3,5-dienoyl]-ethenylamino]acetic acid has a molecular weight of 345.83 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3Z)-3-(4-chlorophenyl)-2-propan-2-ylidenehexa-3,5-dienoyl]-ethenylamino]acetic acid is sourced from PubChem (CID 145329613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).