4-[(Z)-3-[4-(dimethylamino)phenyl]-3-oxoprop-1-enyl]benzene-1,3-diolate

C17H15NO3-2 — CID 101361692

IUPAC4-[(Z)-3-[4-(dimethylamino)phenyl]-3-oxoprop-1-enyl]benzene-1,3-diolate
SMILESCN(C)c1ccc(C(=O)/C=C\c2ccc([O-])cc2[O-])cc1
InChIInChI=1S/C17H17NO3/c1-18(2)14-7-3-12(4-8-14)16(20)10-6-13-5-9-15(19)11-17(13)21/h3-11,19,21H,1-2H3/p-2/b10-6-
InChIKeyPSWHQNPDHQZAGT-POHAHGRESA-L
MW281.31 g/mol
LogP1.80
Rot. Bonds4

About 4-[(Z)-3-[4-(dimethylamino)phenyl]-3-oxoprop-1-enyl]benzene-1,3-diolate

4-[(Z)-3-[4-(dimethylamino)phenyl]-3-oxoprop-1-enyl]benzene-1,3-diolate (PubChem CID 101361692) has the molecular formula C17H15NO3-2 and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-[(Z)-3-[4-(dimethylamino)phenyl]-3-oxoprop-1-enyl]benzene-1,3-diolate.

Molecular Properties

Compound Name4-[(Z)-3-[4-(dimethylamino)phenyl]-3-oxoprop-1-enyl]benzene-1,3-diolate
PubChem CID101361692
Molecular FormulaC17H15NO3-2
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name4-[(Z)-3-[4-(dimethylamino)phenyl]-3-oxoprop-1-enyl]benzene-1,3-diolate
SMILESCN(C)c1ccc(C(=O)/C=C\c2ccc([O-])cc2[O-])cc1
InChIInChI=1S/C17H17NO3/c1-18(2)14-7-3-12(4-8-14)16(20)10-6-13-5-9-15(19)11-17(13)21/h3-11,19,21H,1-2H3/p-2/b10-6-
InChIKeyPSWHQNPDHQZAGT-POHAHGRESA-L
XLogP1.80
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(2,5-dihydroxyphenyl)-1-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 102469351
3-[4-(dimethylamino)-2-hydroxyphenyl]-1-phenylprop-2-en-1-one
CID 172832773
(E)-1-[4-(dimethylamino)phenyl]-3-phenylprop-2-en-1-one
CID 5356057
1-(4-acetylphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 54081222
1-[4-(dimethylamino)phenyl]-3-(3-methylphenyl)prop-2-en-1-one
CID 54137742
3-[(E)-3-[4-(dimethylamino)phenyl]-3-oxoprop-1-enyl]-1H-quinolin-2-one
CID 34904119
5-[(E)-3-[4-(dimethylamino)phenyl]-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione
CID 24632755
3-[4-(dimethylamino)phenyl]-1-phenylprop-2-en-1-one;3-(3-methylphenyl)-1-phenylprop-2-en-1-one
CID 67867669
(E)-1-(6-bromo-3-pyridinyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 86647091
3-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 2880876
3-[2-chloro-4-(dimethylamino)phenyl]prop-2-enoic acid
CID 53401618
(E)-3-[4-(dimethylamino)anilino]-1-pyridin-4-ylprop-2-en-1-one
CID 23591163

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-3-[4-(dimethylamino)phenyl]-3-oxoprop-1-enyl]benzene-1,3-diolate?
The IUPAC name of 4-[(Z)-3-[4-(dimethylamino)phenyl]-3-oxoprop-1-enyl]benzene-1,3-diolate (CID 101361692) is 4-[(Z)-3-[4-(dimethylamino)phenyl]-3-oxoprop-1-enyl]benzene-1,3-diolate.
What is the SMILES notation for 4-[(Z)-3-[4-(dimethylamino)phenyl]-3-oxoprop-1-enyl]benzene-1,3-diolate?
The canonical SMILES for 4-[(Z)-3-[4-(dimethylamino)phenyl]-3-oxoprop-1-enyl]benzene-1,3-diolate is CN(C)c1ccc(C(=O)/C=C\c2ccc([O-])cc2[O-])cc1.
What is the InChIKey of 4-[(Z)-3-[4-(dimethylamino)phenyl]-3-oxoprop-1-enyl]benzene-1,3-diolate?
The InChIKey is PSWHQNPDHQZAGT-POHAHGRESA-L. The full InChI is InChI=1S/C17H17NO3/c1-18(2)14-7-3-12(4-8-14)16(20)10-6-13-5-9-15(19)11-17(13)21/h3-11,19,21H,1-2H3/p-2/b10-6-.
What are the key properties of 4-[(Z)-3-[4-(dimethylamino)phenyl]-3-oxoprop-1-enyl]benzene-1,3-diolate?
4-[(Z)-3-[4-(dimethylamino)phenyl]-3-oxoprop-1-enyl]benzene-1,3-diolate has a molecular weight of 281.31 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-3-[4-(dimethylamino)phenyl]-3-oxoprop-1-enyl]benzene-1,3-diolate is sourced from PubChem (CID 101361692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).