(E)-1-(4-chloro-3-nitrophenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one

C18H16ClNO6 — CID 7514902

IUPAC(E)-1-(4-chloro-3-nitrophenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(OC)c(OC)cc1/C=C/C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H16ClNO6/c1-24-16-10-18(26-3)17(25-2)9-12(16)5-7-15(21)11-4-6-13(19)14(8-11)20(22)23/h4-10H,1-3H3/b7-5+
InChIKeyKNXRAVXVYWBOFF-FNORWQNLSA-N
MW377.78 g/mol
LogP4.17
Rot. Bonds7

About (E)-1-(4-chloro-3-nitrophenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one

(E)-1-(4-chloro-3-nitrophenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 7514902) has the molecular formula C18H16ClNO6 and a molecular weight of 377.78 g/mol. Its IUPAC name is (E)-1-(4-chloro-3-nitrophenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chloro-3-nitrophenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID7514902
Molecular FormulaC18H16ClNO6
Molecular Weight377.78 g/mol
Exact Mass377.07
IUPAC Name(E)-1-(4-chloro-3-nitrophenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(OC)c(OC)cc1/C=C/C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H16ClNO6/c1-24-16-10-18(26-3)17(25-2)9-12(16)5-7-15(21)11-4-6-13(19)14(8-11)20(22)23/h4-10H,1-3H3/b7-5+
InChIKeyKNXRAVXVYWBOFF-FNORWQNLSA-N
XLogP4.17
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.78
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-Nitrophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 5346492
(E)-3-(3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 5730821
(E)-3-(4-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 6242748
(3-Amino-4-chlorophenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 11301690
(7-Ethoxy-4-methyl-2-oxochromen-8-yl)methyl 4-chloro-3-nitrobenzoate
CID 155510742
(E)-3-(2-nitrophenyl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 10593464
(E)-3-(3-nitrophenyl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 10617327
(E)-1-(4-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 5881970
(E)-4-(3-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)but-3-en-2-one
CID 53329970
(E)-3-(2-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 6214037
(E)-3-(4-nitrophenyl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 11142442
(E)-1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
CID 6039106

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chloro-3-nitrophenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chloro-3-nitrophenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 7514902) is (E)-1-(4-chloro-3-nitrophenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chloro-3-nitrophenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chloro-3-nitrophenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(OC)c(OC)cc1/C=C/C(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (E)-1-(4-chloro-3-nitrophenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is KNXRAVXVYWBOFF-FNORWQNLSA-N. The full InChI is InChI=1S/C18H16ClNO6/c1-24-16-10-18(26-3)17(25-2)9-12(16)5-7-15(21)11-4-6-13(19)14(8-11)20(22)23/h4-10H,1-3H3/b7-5+.
What are the key properties of (E)-1-(4-chloro-3-nitrophenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-1-(4-chloro-3-nitrophenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 377.78 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chloro-3-nitrophenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 7514902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).