(E)-1-[4-(2-chloroprop-2-enoxy)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one

C18H14ClNO4 — CID 52694951

IUPAC(E)-1-[4-(2-chloroprop-2-enoxy)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one
SMILESC=C(Cl)COc1ccc(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H14ClNO4/c1-13(19)12-24-17-8-6-15(7-9-17)18(21)10-5-14-3-2-4-16(11-14)20(22)23/h2-11H,1,12H2/b10-5+
InChIKeyFBSGLCGHNOJLFO-BJMVGYQFSA-N
MW343.77 g/mol
LogP4.62
Rot. Bonds7

About (E)-1-[4-(2-chloroprop-2-enoxy)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one

(E)-1-[4-(2-chloroprop-2-enoxy)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one (PubChem CID 52694951) has the molecular formula C18H14ClNO4 and a molecular weight of 343.77 g/mol. Its IUPAC name is (E)-1-[4-(2-chloroprop-2-enoxy)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(2-chloroprop-2-enoxy)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one
PubChem CID52694951
Molecular FormulaC18H14ClNO4
Molecular Weight343.77 g/mol
Exact Mass343.06
IUPAC Name(E)-1-[4-(2-chloroprop-2-enoxy)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one
SMILESC=C(Cl)COc1ccc(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H14ClNO4/c1-13(19)12-24-17-8-6-15(7-9-17)18(21)10-5-14-3-2-4-16(11-14)20(22)23/h2-11H,1,12H2/b10-5+
InChIKeyFBSGLCGHNOJLFO-BJMVGYQFSA-N
XLogP4.62
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 54.62
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

(E)-1-[4-(4-methoxyphenyl)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 139061935
3-(3-nitrophenyl)-1-phenylprop-2-en-1-one;dihydrobromide
CID 131882350
(E)-1-[4-(2-chloroprop-2-enoxy)phenyl]-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one
CID 52694942
[4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl] 4-decoxybenzoate
CID 102308702
1-(4-tert-butylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 5097117
(Z)-1-(4-tert-butylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 92959069
(E)-3-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 122399973
(E)-1-(4-ethylsulfanylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 19824731
1-(3-methoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 5105383
(E)-1-(3,4-difluorophenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 7514637
(E)-1-[3-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 8827447
3-[3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]propanoic acid
CID 52794052

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(2-chloroprop-2-enoxy)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(2-chloroprop-2-enoxy)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one (CID 52694951) is (E)-1-[4-(2-chloroprop-2-enoxy)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(2-chloroprop-2-enoxy)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(2-chloroprop-2-enoxy)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one is C=C(Cl)COc1ccc(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of (E)-1-[4-(2-chloroprop-2-enoxy)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one?
The InChIKey is FBSGLCGHNOJLFO-BJMVGYQFSA-N. The full InChI is InChI=1S/C18H14ClNO4/c1-13(19)12-24-17-8-6-15(7-9-17)18(21)10-5-14-3-2-4-16(11-14)20(22)23/h2-11H,1,12H2/b10-5+.
What are the key properties of (E)-1-[4-(2-chloroprop-2-enoxy)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one?
(E)-1-[4-(2-chloroprop-2-enoxy)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one has a molecular weight of 343.77 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(2-chloroprop-2-enoxy)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 52694951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).