[4-[(E)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-chlorobenzoate

C17H14ClNO4 — CID 91690018

IUPAC[4-[(E)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-chlorobenzoate
SMILESCOc1cc(/C=C/C(N)=O)ccc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H14ClNO4/c1-22-15-10-11(3-9-16(19)20)2-8-14(15)23-17(21)12-4-6-13(18)7-5-12/h2-10H,1H3,(H2,19,20)/b9-3+
InChIKeyBTVPBXDZSWARSC-YCRREMRBSA-N
MW331.76 g/mol
LogP3.07
Rot. Bonds5

About [4-[(E)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-chlorobenzoate

[4-[(E)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-chlorobenzoate (PubChem CID 91690018) has the molecular formula C17H14ClNO4 and a molecular weight of 331.76 g/mol. Its IUPAC name is [4-[(E)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[4-[(E)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-chlorobenzoate
PubChem CID91690018
Molecular FormulaC17H14ClNO4
Molecular Weight331.76 g/mol
Exact Mass331.06
IUPAC Name[4-[(E)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-chlorobenzoate
SMILESCOc1cc(/C=C/C(N)=O)ccc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H14ClNO4/c1-22-15-10-11(3-9-16(19)20)2-8-14(15)23-17(21)12-4-6-13(18)7-5-12/h2-10H,1H3,(H2,19,20)/b9-3+
InChIKeyBTVPBXDZSWARSC-YCRREMRBSA-N
XLogP3.07
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6267532
[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 4-chlorobenzoate
CID 19171170
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide
CID 91685134
(E)-3-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]prop-2-enamide
CID 91685648
[4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 4711343
[4-[(1E,4E)-5-(4-benzoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] benzoate
CID 24888798
[4-[5-(4-benzoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] benzoate
CID 68550288
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-fluorobenzoate
CID 36827938
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-iodobenzoate
CID 36827995
[2-[3-(4-chlorophenyl)prop-2-enoyl]-5-methoxyphenyl] 3,4-dimethoxybenzoate
CID 2919124
[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 19171057
(Z)-3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]prop-2-enamide
CID 170877280

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-chlorobenzoate?
The IUPAC name of [4-[(E)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-chlorobenzoate (CID 91690018) is [4-[(E)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-chlorobenzoate.
What is the SMILES notation for [4-[(E)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-chlorobenzoate?
The canonical SMILES for [4-[(E)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-chlorobenzoate is COc1cc(/C=C/C(N)=O)ccc1OC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [4-[(E)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-chlorobenzoate?
The InChIKey is BTVPBXDZSWARSC-YCRREMRBSA-N. The full InChI is InChI=1S/C17H14ClNO4/c1-22-15-10-11(3-9-16(19)20)2-8-14(15)23-17(21)12-4-6-13(18)7-5-12/h2-10H,1H3,(H2,19,20)/b9-3+.
What are the key properties of [4-[(E)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-chlorobenzoate?
[4-[(E)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-chlorobenzoate has a molecular weight of 331.76 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-amino-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-chlorobenzoate is sourced from PubChem (CID 91690018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).