(E)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one

C21H21NO5 — CID 142654600

IUPAC(E)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1OC1CCCC1
InChIInChI=1S/C21H21NO5/c1-26-20-12-10-16(14-21(20)27-18-7-2-3-8-18)19(23)11-9-15-5-4-6-17(13-15)22(24)25/h4-6,9-14,18H,2-3,7-8H2,1H3/b11-9+
InChIKeyMZLZSSJAEKHJGF-PKNBQFBNSA-N
MW367.40 g/mol
LogP4.82
Rot. Bonds7

About (E)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one

(E)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one (PubChem CID 142654600) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is (E)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
PubChem CID142654600
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name(E)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1OC1CCCC1
InChIInChI=1S/C21H21NO5/c1-26-20-12-10-16(14-21(20)27-18-7-2-3-8-18)19(23)11-9-15-5-4-6-17(13-15)22(24)25/h4-6,9-14,18H,2-3,7-8H2,1H3/b11-9+
InChIKeyMZLZSSJAEKHJGF-PKNBQFBNSA-N
XLogP4.82
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

N-[2-methoxy-5-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl]acetamide
CID 56823289
(E)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-pyridin-4-ylprop-2-en-1-one
CID 142654604
(E)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(2,6-dichlorophenyl)prop-2-en-1-one
CID 142654603
(E)-1-(3,4-dimethoxyphenyl)-3-[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
CID 19561079
1-(3-methoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 5105383
(E)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 139593955
(E)-1-[4-(4-methoxyphenyl)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 139061935
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(3-nitrophenyl)prop-2-en-1-one
CID 7514946
(E)-N-cyclopentyloxy-3-(3-nitrophenyl)prop-2-enamide
CID 83202528
(E)-N-(4-cyclopentyloxyphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 46487620
(E)-1-(3,4-difluorophenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 7514637
1-(4-tert-butylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 5097117

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one (CID 142654600) is (E)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1OC1CCCC1.
What is the InChIKey of (E)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one?
The InChIKey is MZLZSSJAEKHJGF-PKNBQFBNSA-N. The full InChI is InChI=1S/C21H21NO5/c1-26-20-12-10-16(14-21(20)27-18-7-2-3-8-18)19(23)11-9-15-5-4-6-17(13-15)22(24)25/h4-6,9-14,18H,2-3,7-8H2,1H3/b11-9+.
What are the key properties of (E)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one?
(E)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one has a molecular weight of 367.40 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 142654600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).