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

C19H18ClNO7 — CID 30884440

IUPAC(E)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one
SMILESCOc1cc(OC)c(C(=O)/C=C/c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C19H18ClNO7/c1-25-16-10-17(26-2)13(20)8-12(16)15(22)6-5-11-7-18(27-3)19(28-4)9-14(11)21(23)24/h5-10H,1-4H3/b6-5+
InChIKeyVNKOYBVWIORFLN-AATRIKPKSA-N
MW407.81 g/mol
LogP4.18
Rot. Bonds8

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

(E)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one (PubChem CID 30884440) has the molecular formula C19H18ClNO7 and a molecular weight of 407.81 g/mol. Its IUPAC name is (E)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one
PubChem CID30884440
Molecular FormulaC19H18ClNO7
Molecular Weight407.81 g/mol
Exact Mass407.08
IUPAC Name(E)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one
SMILESCOc1cc(OC)c(C(=O)/C=C/c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C19H18ClNO7/c1-25-16-10-17(26-2)13(20)8-12(16)15(22)6-5-11-7-18(27-3)19(28-4)9-14(11)21(23)24/h5-10H,1-4H3/b6-5+
InChIKeyVNKOYBVWIORFLN-AATRIKPKSA-N
XLogP4.18
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.81
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(E)-3-(4,5-dimethoxy-2-nitrophenyl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
CID 9448484
3-(2-bromo-4-hydroxy-5-methoxyphenyl)-1-(5-chloro-2,4-dimethoxyphenyl)prop-2-en-1-one
CID 76871272
(E)-3-(4,5-dimethoxy-2-nitrophenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one
CID 9448255
5-chloro-4-methoxy-2-nitrobenzoic acid
CID 21388739
(E)-1-(5-bromothiophen-2-yl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one
CID 8833244
(E)-3-(2,4-dinitrophenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one
CID 90228050
methyl (E)-3-[5-methoxy-4-(2-methoxy-2-oxoethoxy)-2-nitrophenyl]prop-2-enoate
CID 26435268
1-chloro-2,5-dimethoxy-4-nitrobenzene;methanol
CID 174813767
1-(1-benzofuran-2-yl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one
CID 4797263
3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enal
CID 54315550
pentakis(decanoic acid);(E)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enoic acid
CID 173277671
methyl 3-(4,5-dichloro-2-nitrophenyl)prop-2-enoate
CID 54411754

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one (CID 30884440) is (E)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one is COc1cc(OC)c(C(=O)/C=C/c2cc(OC)c(OC)cc2[N+](=O)[O-])cc1Cl.
What is the InChIKey of (E)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one?
The InChIKey is VNKOYBVWIORFLN-AATRIKPKSA-N. The full InChI is InChI=1S/C19H18ClNO7/c1-25-16-10-17(26-2)13(20)8-12(16)15(22)6-5-11-7-18(27-3)19(28-4)9-14(11)21(23)24/h5-10H,1-4H3/b6-5+.
What are the key properties of (E)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one?
(E)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one has a molecular weight of 407.81 g/mol, XLogP of 4.18, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(4,5-dimethoxy-2-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 30884440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).