(E)-1-(4-chloro-3-nitrophenyl)-3-(2-ethoxynaphthalen-1-yl)prop-2-en-1-one

C21H16ClNO4 — CID 7946441

IUPAC(E)-1-(4-chloro-3-nitrophenyl)-3-(2-ethoxynaphthalen-1-yl)prop-2-en-1-one
SMILESCCOc1ccc2ccccc2c1/C=C/C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C21H16ClNO4/c1-2-27-21-12-8-14-5-3-4-6-16(14)17(21)9-11-20(24)15-7-10-18(22)19(13-15)23(25)26/h3-13H,2H2,1H3/b11-9+
InChIKeyGWLFHIRAONVXHQ-PKNBQFBNSA-N
MW381.82 g/mol
LogP5.70
Rot. Bonds6

About (E)-1-(4-chloro-3-nitrophenyl)-3-(2-ethoxynaphthalen-1-yl)prop-2-en-1-one

(E)-1-(4-chloro-3-nitrophenyl)-3-(2-ethoxynaphthalen-1-yl)prop-2-en-1-one (PubChem CID 7946441) has the molecular formula C21H16ClNO4 and a molecular weight of 381.82 g/mol. Its IUPAC name is (E)-1-(4-chloro-3-nitrophenyl)-3-(2-ethoxynaphthalen-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chloro-3-nitrophenyl)-3-(2-ethoxynaphthalen-1-yl)prop-2-en-1-one
PubChem CID7946441
Molecular FormulaC21H16ClNO4
Molecular Weight381.82 g/mol
Exact Mass381.08
IUPAC Name(E)-1-(4-chloro-3-nitrophenyl)-3-(2-ethoxynaphthalen-1-yl)prop-2-en-1-one
SMILESCCOc1ccc2ccccc2c1/C=C/C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C21H16ClNO4/c1-2-27-21-12-8-14-5-3-4-6-16(14)17(21)9-11-20(24)15-7-10-18(22)19(13-15)23(25)26/h3-13H,2H2,1H3/b11-9+
InChIKeyGWLFHIRAONVXHQ-PKNBQFBNSA-N
XLogP5.70
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.82
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(2-ethoxyphenyl) 3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 76856945
4-chloro-N'-[2-(2-ethoxyphenoxy)acetyl]-3-nitrobenzohydrazide
CID 19168127
(2-ethoxy-4-formylphenyl) 4-chloro-3-nitrobenzoate
CID 804677
(2E,4E)-1-(4-chloro-3-nitrophenyl)-5-phenylpenta-2,4-dien-1-one
CID 53376429
(E)-3-(2-methoxynaphthalen-1-yl)-1-phenylprop-2-en-1-one
CID 5351689
(E)-3-(4-chloro-3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 6174293
(E)-1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]prop-2-en-1-one
CID 8854674
1-(4-chloro-3-nitrophenyl)-3-(3-fluorophenyl)prop-2-en-1-one
CID 4644642
3-(3-bromophenyl)-1-(4-chloro-3-nitrophenyl)prop-2-en-1-one
CID 3291711
3-anthracen-9-yl-1-(4-nitrophenyl)prop-2-en-1-one
CID 5218953
3-[4-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]propanoic acid
CID 52614187
1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
CID 4215893

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chloro-3-nitrophenyl)-3-(2-ethoxynaphthalen-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chloro-3-nitrophenyl)-3-(2-ethoxynaphthalen-1-yl)prop-2-en-1-one (CID 7946441) is (E)-1-(4-chloro-3-nitrophenyl)-3-(2-ethoxynaphthalen-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chloro-3-nitrophenyl)-3-(2-ethoxynaphthalen-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chloro-3-nitrophenyl)-3-(2-ethoxynaphthalen-1-yl)prop-2-en-1-one is CCOc1ccc2ccccc2c1/C=C/C(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (E)-1-(4-chloro-3-nitrophenyl)-3-(2-ethoxynaphthalen-1-yl)prop-2-en-1-one?
The InChIKey is GWLFHIRAONVXHQ-PKNBQFBNSA-N. The full InChI is InChI=1S/C21H16ClNO4/c1-2-27-21-12-8-14-5-3-4-6-16(14)17(21)9-11-20(24)15-7-10-18(22)19(13-15)23(25)26/h3-13H,2H2,1H3/b11-9+.
What are the key properties of (E)-1-(4-chloro-3-nitrophenyl)-3-(2-ethoxynaphthalen-1-yl)prop-2-en-1-one?
(E)-1-(4-chloro-3-nitrophenyl)-3-(2-ethoxynaphthalen-1-yl)prop-2-en-1-one has a molecular weight of 381.82 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chloro-3-nitrophenyl)-3-(2-ethoxynaphthalen-1-yl)prop-2-en-1-one is sourced from PubChem (CID 7946441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).