(Z)-2-chloro-3-[4-(dimethylamino)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C20H22ClNO4 — CID 14256100

IUPAC(Z)-2-chloro-3-[4-(dimethylamino)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C(Cl)=C/c2ccc(N(C)C)cc2)cc(OC)c1OC
InChIInChI=1S/C20H22ClNO4/c1-22(2)15-8-6-13(7-9-15)10-16(21)19(23)14-11-17(24-3)20(26-5)18(12-14)25-4/h6-12H,1-5H3/b16-10-
InChIKeyMXISEVVVBSNPPK-YBEGLDIGSA-N
MW375.85 g/mol
LogP4.24
Rot. Bonds7

About (Z)-2-chloro-3-[4-(dimethylamino)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

(Z)-2-chloro-3-[4-(dimethylamino)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 14256100) has the molecular formula C20H22ClNO4 and a molecular weight of 375.85 g/mol. Its IUPAC name is (Z)-2-chloro-3-[4-(dimethylamino)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-2-chloro-3-[4-(dimethylamino)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID14256100
Molecular FormulaC20H22ClNO4
Molecular Weight375.85 g/mol
Exact Mass375.12
IUPAC Name(Z)-2-chloro-3-[4-(dimethylamino)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C(Cl)=C/c2ccc(N(C)C)cc2)cc(OC)c1OC
InChIInChI=1S/C20H22ClNO4/c1-22(2)15-8-6-13(7-9-15)10-16(21)19(23)14-11-17(24-3)20(26-5)18(12-14)25-4/h6-12H,1-5H3/b16-10-
InChIKeyMXISEVVVBSNPPK-YBEGLDIGSA-N
XLogP4.24
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.85
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-bromo-3-[4-(dimethylamino)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 72739034
(Z)-3-chloro-4-[4-(dimethylamino)phenyl]but-3-en-2-one
CID 121015192
(2E)-2-[[4-(diethylamino)phenyl]methylidene]-1-(3,4,5-trimethoxyphenyl)butan-1-one
CID 70146964
N,N-dimethyl-4-[2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
CID 54188943
2-chloro-3-[3-(dimethylamino)-4-methoxyphenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 173226549
3-[4-amino-3-(dimethylamino)phenyl]-2-chloro-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 173218499
N-[4-[[(Z)-[4-(dimethylamino)phenyl]methylideneamino]carbamoyl]phenyl]-3,4,5-trimethoxybenzamide
CID 6435593
2-bromo-3-[3-(dimethylamino)-4-ethoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 173208501
(E)-3-(4-methoxyphenyl)-2-phenyl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 46226736
2-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-ethylimidazol-1-ium-1-yl]-1-(3,4,5-trimethoxyphenyl)ethanone
CID 54422920
(E)-1-(4-amino-3-methoxyphenyl)-2-chloro-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one
CID 87980124
(E)-4-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one
CID 53329969

Frequently Asked Questions

What is the IUPAC name of (Z)-2-chloro-3-[4-(dimethylamino)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (Z)-2-chloro-3-[4-(dimethylamino)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 14256100) is (Z)-2-chloro-3-[4-(dimethylamino)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (Z)-2-chloro-3-[4-(dimethylamino)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (Z)-2-chloro-3-[4-(dimethylamino)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(C(=O)/C(Cl)=C/c2ccc(N(C)C)cc2)cc(OC)c1OC.
What is the InChIKey of (Z)-2-chloro-3-[4-(dimethylamino)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is MXISEVVVBSNPPK-YBEGLDIGSA-N. The full InChI is InChI=1S/C20H22ClNO4/c1-22(2)15-8-6-13(7-9-15)10-16(21)19(23)14-11-17(24-3)20(26-5)18(12-14)25-4/h6-12H,1-5H3/b16-10-.
What are the key properties of (Z)-2-chloro-3-[4-(dimethylamino)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(Z)-2-chloro-3-[4-(dimethylamino)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 375.85 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-chloro-3-[4-(dimethylamino)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 14256100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).