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

C21H24ClNO5 — CID 173226549

IUPAC2-chloro-3-[3-(dimethylamino)-4-methoxyphenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C=C(Cl)C(=O)c2ccc(OC)c(OC)c2OC)cc1N(C)C
InChIInChI=1S/C21H24ClNO5/c1-23(2)16-12-13(7-9-17(16)25-3)11-15(22)19(24)14-8-10-18(26-4)21(28-6)20(14)27-5/h7-12H,1-6H3
InChIKeyFUVFZVKQVPEJJI-UHFFFAOYSA-N
MW405.88 g/mol
LogP4.25
Rot. Bonds8

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

2-chloro-3-[3-(dimethylamino)-4-methoxyphenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 173226549) has the molecular formula C21H24ClNO5 and a molecular weight of 405.88 g/mol. Its IUPAC name is 2-chloro-3-[3-(dimethylamino)-4-methoxyphenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name2-chloro-3-[3-(dimethylamino)-4-methoxyphenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
PubChem CID173226549
Molecular FormulaC21H24ClNO5
Molecular Weight405.88 g/mol
Exact Mass405.13
IUPAC Name2-chloro-3-[3-(dimethylamino)-4-methoxyphenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C=C(Cl)C(=O)c2ccc(OC)c(OC)c2OC)cc1N(C)C
InChIInChI=1S/C21H24ClNO5/c1-23(2)16-12-13(7-9-17(16)25-3)11-15(22)19(24)14-8-10-18(26-4)21(28-6)20(14)27-5/h7-12H,1-6H3
InChIKeyFUVFZVKQVPEJJI-UHFFFAOYSA-N
XLogP4.25
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.88
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-amino-3-(dimethylamino)phenyl]-2-chloro-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 173218499
3-[3-(dimethylamino)-4-methoxyphenyl]-2-methyl-1-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one
CID 173208806
2-chloro-3-[3-(dimethylamino)-4-ethoxyphenyl]-1-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 173226487
(Z)-2-chloro-3-[4-(dimethylamino)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 14256100
2-bromo-1-[3-(dimethylamino)-4-methoxyphenyl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 91265827
2-bromo-3-[3-(dimethylamino)-4-ethoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 173208501
3-[4-(dimethylamino)phenyl]-2-methyl-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one;3-[4-(dimethylamino)phenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 161398209
3-(4-amino-3-methoxyphenyl)-2-chloro-1-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 173208401
(Z)-3-(4-fluorophenyl)-2-(2,3,4-trimethoxyphenyl)prop-2-enoic acid
CID 83955702
2-chloro-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 165355248
ethane;(E)-2-methyl-3-(4-propoxyphenyl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 142226806
(E)-2-chloro-1-[3-(dimethylamino)-4-ethoxyphenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one
CID 87978465

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[3-(dimethylamino)-4-methoxyphenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 2-chloro-3-[3-(dimethylamino)-4-methoxyphenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one (CID 173226549) is 2-chloro-3-[3-(dimethylamino)-4-methoxyphenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 2-chloro-3-[3-(dimethylamino)-4-methoxyphenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 2-chloro-3-[3-(dimethylamino)-4-methoxyphenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one is COc1ccc(C=C(Cl)C(=O)c2ccc(OC)c(OC)c2OC)cc1N(C)C.
What is the InChIKey of 2-chloro-3-[3-(dimethylamino)-4-methoxyphenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is FUVFZVKQVPEJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO5/c1-23(2)16-12-13(7-9-17(16)25-3)11-15(22)19(24)14-8-10-18(26-4)21(28-6)20(14)27-5/h7-12H,1-6H3.
What are the key properties of 2-chloro-3-[3-(dimethylamino)-4-methoxyphenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one?
2-chloro-3-[3-(dimethylamino)-4-methoxyphenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 405.88 g/mol, XLogP of 4.25, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[3-(dimethylamino)-4-methoxyphenyl]-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 173226549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).