(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile

C21H20ClN3O3 — CID 1277844

IUPAC(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)C(=O)N2CCN(c3ccccc3)CC2)cc(Cl)c1O
InChIInChI=1S/C21H20ClN3O3/c1-28-19-13-15(12-18(22)20(19)26)11-16(14-23)21(27)25-9-7-24(8-10-25)17-5-3-2-4-6-17/h2-6,11-13,26H,7-10H2,1H3/b16-11+
InChIKeyAOARXPCRJZDZSV-LFIBNONCSA-N
MW397.86 g/mol
LogP3.31
Rot. Bonds4

About (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile

(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile (PubChem CID 1277844) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
PubChem CID1277844
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC Name(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)C(=O)N2CCN(c3ccccc3)CC2)cc(Cl)c1O
InChIInChI=1S/C21H20ClN3O3/c1-28-19-13-15(12-18(22)20(19)26)11-16(14-23)21(27)25-9-7-24(8-10-25)17-5-3-2-4-6-17/h2-6,11-13,26H,7-10H2,1H3/b16-11+
InChIKeyAOARXPCRJZDZSV-LFIBNONCSA-N
XLogP3.31
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124534237
(Z)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124534238
(E)-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124530978
3-[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 3812502
(Z)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124534350
4-[[2-chloro-4-[2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 3828726
(E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-[4-(2-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 9341037
2-[2,6-dibromo-4-[(Z)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]phenoxy]acetic acid
CID 124534190
(Z)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124534199
(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124534231
(Z)-3-(3,5-diiodo-4-prop-2-ynoxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124602440
(Z)-3-[3-bromo-5-chloro-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124534211

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile (CID 1277844) is (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile is COc1cc(/C=C(\C#N)C(=O)N2CCN(c3ccccc3)CC2)cc(Cl)c1O.
What is the InChIKey of (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile?
The InChIKey is AOARXPCRJZDZSV-LFIBNONCSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c1-28-19-13-15(12-18(22)20(19)26)11-16(14-23)21(27)25-9-7-24(8-10-25)17-5-3-2-4-6-17/h2-6,11-13,26H,7-10H2,1H3/b16-11+.
What are the key properties of (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile?
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile has a molecular weight of 397.86 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 1277844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).