(2-acetyl-5-methoxyphenyl) (E)-3-(3-nitrophenyl)prop-2-enoate

C18H15NO6 — CID 7987948

IUPAC(2-acetyl-5-methoxyphenyl) (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESCOc1ccc(C(C)=O)c(OC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H15NO6/c1-12(20)16-8-7-15(24-2)11-17(16)25-18(21)9-6-13-4-3-5-14(10-13)19(22)23/h3-11H,1-2H3/b9-6+
InChIKeyYVZFLQJYUMASOS-RMKNXTFCSA-N
MW341.32 g/mol
LogP3.42
Rot. Bonds6

About (2-acetyl-5-methoxyphenyl) (E)-3-(3-nitrophenyl)prop-2-enoate

(2-acetyl-5-methoxyphenyl) (E)-3-(3-nitrophenyl)prop-2-enoate (PubChem CID 7987948) has the molecular formula C18H15NO6 and a molecular weight of 341.32 g/mol. Its IUPAC name is (2-acetyl-5-methoxyphenyl) (E)-3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name(2-acetyl-5-methoxyphenyl) (E)-3-(3-nitrophenyl)prop-2-enoate
PubChem CID7987948
Molecular FormulaC18H15NO6
Molecular Weight341.32 g/mol
Exact Mass341.09
IUPAC Name(2-acetyl-5-methoxyphenyl) (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESCOc1ccc(C(C)=O)c(OC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H15NO6/c1-12(20)16-8-7-15(24-2)11-17(16)25-18(21)9-6-13-4-3-5-14(10-13)19(22)23/h3-11H,1-2H3/b9-6+
InChIKeyYVZFLQJYUMASOS-RMKNXTFCSA-N
XLogP3.42
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(Z)-N-(2,4-dimethoxyphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2268412
1-(3-methoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 5105383
(2,6-dimethylphenyl) 3-(3-nitrophenyl)prop-2-enoate
CID 723868
(E)-1-[4-(4-methoxyphenyl)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 139061935
(4-nitrophenyl) (E)-3-(3-methylphenyl)prop-2-enoate
CID 43000272
N-(4-methoxy-2-nitrophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 3410037
(4-nitrophenyl) (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 43013492
(8-acetyl-4-methyl-2-oxochromen-7-yl) (E)-3-(3-nitrophenyl)prop-2-enoate
CID 19172540
[2-methoxy-4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 126198595
(3-nitrophenyl) (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7926091
prop-2-enyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 15299253
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 9291000

Frequently Asked Questions

What is the IUPAC name of (2-acetyl-5-methoxyphenyl) (E)-3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of (2-acetyl-5-methoxyphenyl) (E)-3-(3-nitrophenyl)prop-2-enoate (CID 7987948) is (2-acetyl-5-methoxyphenyl) (E)-3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for (2-acetyl-5-methoxyphenyl) (E)-3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for (2-acetyl-5-methoxyphenyl) (E)-3-(3-nitrophenyl)prop-2-enoate is COc1ccc(C(C)=O)c(OC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of (2-acetyl-5-methoxyphenyl) (E)-3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is YVZFLQJYUMASOS-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H15NO6/c1-12(20)16-8-7-15(24-2)11-17(16)25-18(21)9-6-13-4-3-5-14(10-13)19(22)23/h3-11H,1-2H3/b9-6+.
What are the key properties of (2-acetyl-5-methoxyphenyl) (E)-3-(3-nitrophenyl)prop-2-enoate?
(2-acetyl-5-methoxyphenyl) (E)-3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 341.32 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyl-5-methoxyphenyl) (E)-3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 7987948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).