(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(3-nitrophenyl)prop-2-en-1-one

C18H14ClNO5 — CID 9027434

IUPAC(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(3-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cc(Cl)c2c(c1)OCCCO2)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H14ClNO5/c19-15-9-12(10-17-18(15)25-8-2-7-24-17)5-6-16(21)13-3-1-4-14(11-13)20(22)23/h1,3-6,9-11H,2,7-8H2/b6-5+
InChIKeyVLRYZTDXNKMRKA-AATRIKPKSA-N
MW359.77 g/mol
LogP4.31
Rot. Bonds4

About (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(3-nitrophenyl)prop-2-en-1-one

(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(3-nitrophenyl)prop-2-en-1-one (PubChem CID 9027434) has the molecular formula C18H14ClNO5 and a molecular weight of 359.77 g/mol. Its IUPAC name is (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(3-nitrophenyl)prop-2-en-1-one
PubChem CID9027434
Molecular FormulaC18H14ClNO5
Molecular Weight359.77 g/mol
Exact Mass359.06
IUPAC Name(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(3-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cc(Cl)c2c(c1)OCCCO2)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H14ClNO5/c19-15-9-12(10-17-18(15)25-8-2-7-24-17)5-6-16(21)13-3-1-4-14(11-13)20(22)23/h1,3-6,9-11H,2,7-8H2/b6-5+
InChIKeyVLRYZTDXNKMRKA-AATRIKPKSA-N
XLogP4.31
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.77
LogP ≤ 54.31
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

(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 9400891
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 7946600
3-(3,5-difluorophenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 2781616
3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 71901989
N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-4-nitrobenzamide
CID 9194702
phenyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate
CID 9192009
3-[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135771195
2-[4-[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]phenoxy]propanoic acid
CID 16564074
3-(6-bromo-1,3-benzodioxol-5-yl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 2880704
3-(4-methylphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 2795411
5-chloro-7-[(E)-2-(4-nitrophenyl)sulfonylethenyl]-2,3-dihydro-1,4-benzodioxine
CID 9036353
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoic acid
CID 6235455

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(3-nitrophenyl)prop-2-en-1-one (CID 9027434) is (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(3-nitrophenyl)prop-2-en-1-one is O=C(/C=C/c1cc(Cl)c2c(c1)OCCCO2)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(3-nitrophenyl)prop-2-en-1-one?
The InChIKey is VLRYZTDXNKMRKA-AATRIKPKSA-N. The full InChI is InChI=1S/C18H14ClNO5/c19-15-9-12(10-17-18(15)25-8-2-7-24-17)5-6-16(21)13-3-1-4-14(11-13)20(22)23/h1,3-6,9-11H,2,7-8H2/b6-5+.
What are the key properties of (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(3-nitrophenyl)prop-2-en-1-one?
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(3-nitrophenyl)prop-2-en-1-one has a molecular weight of 359.77 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-(3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 9027434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).