4-[[2-chloro-4-[2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-6-ethoxyphenoxy]methyl]benzoic acid

C30H28ClN3O5 — CID 3828726

IUPAC4-[[2-chloro-4-[2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-6-ethoxyphenoxy]methyl]benzoic acid
SMILESCCOc1cc(C=C(C#N)C(=O)N2CCN(c3ccccc3)CC2)cc(Cl)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C30H28ClN3O5/c1-2-38-27-18-22(17-26(31)28(27)39-20-21-8-10-23(11-9-21)30(36)37)16-24(19-32)29(35)34-14-12-33(13-15-34)25-6-4-3-5-7-25/h3-11,16-18H,2,12-15,20H2,1H3,(H,36,37)
InChIKeyXJJGRIHXJYNNDD-UHFFFAOYSA-N
MW546.02 g/mol
LogP5.27
Rot. Bonds9

About 4-[[2-chloro-4-[2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-6-ethoxyphenoxy]methyl]benzoic acid

4-[[2-chloro-4-[2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-6-ethoxyphenoxy]methyl]benzoic acid (PubChem CID 3828726) has the molecular formula C30H28ClN3O5 and a molecular weight of 546.02 g/mol. Its IUPAC name is 4-[[2-chloro-4-[2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-6-ethoxyphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-chloro-4-[2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-6-ethoxyphenoxy]methyl]benzoic acid
PubChem CID3828726
Molecular FormulaC30H28ClN3O5
Molecular Weight546.02 g/mol
Exact Mass545.17
IUPAC Name4-[[2-chloro-4-[2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-6-ethoxyphenoxy]methyl]benzoic acid
SMILESCCOc1cc(C=C(C#N)C(=O)N2CCN(c3ccccc3)CC2)cc(Cl)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C30H28ClN3O5/c1-2-38-27-18-22(17-26(31)28(27)39-20-21-8-10-23(11-9-21)30(36)37)16-24(19-32)29(35)34-14-12-33(13-15-34)25-6-4-3-5-7-25/h3-11,16-18H,2,12-15,20H2,1H3,(H,36,37)
InChIKeyXJJGRIHXJYNNDD-UHFFFAOYSA-N
XLogP5.27
TPSA103.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.02
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-[[2-bromo-4-[(Z)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 124534313
(Z)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124534238
(Z)-3-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124534237
(Z)-3-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124534312
4-[[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-chloro-6-ethoxyphenoxy]methyl]benzoic acid
CID 5042885
(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-bromophenyl)methoxy]-3-ethoxyphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124534177
(Z)-3-[3-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124534307
(Z)-3-[3-ethoxy-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124534318
(Z)-3-[3-bromo-5-chloro-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124534211
2-[[4-[(Z)-2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile
CID 124534322
4-[[2-chloro-4-[(Z)-2-cyano-3-oxo-3-[[(1S)-1-phenylethyl]amino]prop-1-enyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 126251988

Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-4-[2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-6-ethoxyphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-chloro-4-[2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-6-ethoxyphenoxy]methyl]benzoic acid (CID 3828726) is 4-[[2-chloro-4-[2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-6-ethoxyphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-chloro-4-[2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-6-ethoxyphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-chloro-4-[2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-6-ethoxyphenoxy]methyl]benzoic acid is CCOc1cc(C=C(C#N)C(=O)N2CCN(c3ccccc3)CC2)cc(Cl)c1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-chloro-4-[2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-6-ethoxyphenoxy]methyl]benzoic acid?
The InChIKey is XJJGRIHXJYNNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN3O5/c1-2-38-27-18-22(17-26(31)28(27)39-20-21-8-10-23(11-9-21)30(36)37)16-24(19-32)29(35)34-14-12-33(13-15-34)25-6-4-3-5-7-25/h3-11,16-18H,2,12-15,20H2,1H3,(H,36,37).
What are the key properties of 4-[[2-chloro-4-[2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-6-ethoxyphenoxy]methyl]benzoic acid?
4-[[2-chloro-4-[2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-6-ethoxyphenoxy]methyl]benzoic acid has a molecular weight of 546.02 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-4-[2-cyano-3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]-6-ethoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 3828726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).