(5-fluoro-2-nitrophenyl) (E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoate

C18H11ClFNO5 — CID 9455372

IUPAC(5-fluoro-2-nitrophenyl) (E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoate
SMILESO=C(/C=C/C1=Cc2cc(Cl)ccc2OC1)Oc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H11ClFNO5/c19-13-2-5-16-12(8-13)7-11(10-25-16)1-6-18(22)26-17-9-14(20)3-4-15(17)21(23)24/h1-9H,10H2/b6-1+
InChIKeyPKUIDBIRCWAWQI-LZCJLJQNSA-N
MW375.74 g/mol
LogP4.32
Rot. Bonds4

About (5-fluoro-2-nitrophenyl) (E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoate

(5-fluoro-2-nitrophenyl) (E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoate (PubChem CID 9455372) has the molecular formula C18H11ClFNO5 and a molecular weight of 375.74 g/mol. Its IUPAC name is (5-fluoro-2-nitrophenyl) (E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoate.

Molecular Properties

Compound Name(5-fluoro-2-nitrophenyl) (E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoate
PubChem CID9455372
Molecular FormulaC18H11ClFNO5
Molecular Weight375.74 g/mol
Exact Mass375.03
IUPAC Name(5-fluoro-2-nitrophenyl) (E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoate
SMILESO=C(/C=C/C1=Cc2cc(Cl)ccc2OC1)Oc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H11ClFNO5/c19-13-2-5-16-12(8-13)7-11(10-25-16)1-6-18(22)26-17-9-14(20)3-4-15(17)21(23)24/h1-9H,10H2/b6-1+
InChIKeyPKUIDBIRCWAWQI-LZCJLJQNSA-N
XLogP4.32
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.74
LogP ≤ 54.32
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(6-chloro-2H-chromen-3-yl)-1-(4-methylphenyl)prop-2-en-1-one
CID 46192582
2-(5-chloro-2-nitrophenoxy)-4-fluorobenzoic acid
CID 107016662
(E)-3-(6-chloro-2H-chromen-3-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
CID 47073899
(E)-3-(6-chloro-2H-chromen-3-yl)-N-ethyl-N-(2-hydroxyethyl)prop-2-enamide
CID 110886570
(5-fluoro-2-nitrophenyl) (E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoate
CID 52893791
6-chloro-2H-chromene-3-carbonyl chloride
CID 2735716
1-[2-(5-chloro-2-nitrophenoxy)-5-fluorophenyl]ethanone
CID 62305700
(5-fluoro-2-nitrophenyl) 4-chlorobenzenesulfonate
CID 18075034
(5-fluoro-2-nitrophenyl) 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 85013648
3-(6-chloro-2H-chromen-3-yl)-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide
CID 111471268
(E)-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-(6-chloro-2H-chromen-3-yl)prop-2-en-1-one
CID 24669740
(E)-N-(2-acetamido-5-bromophenyl)-3-(6-chloro-2H-chromen-3-yl)prop-2-enamide
CID 60621212

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-nitrophenyl) (E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoate?
The IUPAC name of (5-fluoro-2-nitrophenyl) (E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoate (CID 9455372) is (5-fluoro-2-nitrophenyl) (E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoate.
What is the SMILES notation for (5-fluoro-2-nitrophenyl) (E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoate?
The canonical SMILES for (5-fluoro-2-nitrophenyl) (E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoate is O=C(/C=C/C1=Cc2cc(Cl)ccc2OC1)Oc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of (5-fluoro-2-nitrophenyl) (E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoate?
The InChIKey is PKUIDBIRCWAWQI-LZCJLJQNSA-N. The full InChI is InChI=1S/C18H11ClFNO5/c19-13-2-5-16-12(8-13)7-11(10-25-16)1-6-18(22)26-17-9-14(20)3-4-15(17)21(23)24/h1-9H,10H2/b6-1+.
What are the key properties of (5-fluoro-2-nitrophenyl) (E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoate?
(5-fluoro-2-nitrophenyl) (E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoate has a molecular weight of 375.74 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-nitrophenyl) (E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoate is sourced from PubChem (CID 9455372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).