[4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate

C23H17NO5 — CID 3491637

IUPAC[4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate
SMILESCc1ccc(C(=O)C=Cc2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1
InChIInChI=1S/C23H17NO5/c1-16-5-10-18(11-6-16)22(25)14-9-17-7-12-21(13-8-17)29-23(26)19-3-2-4-20(15-19)24(27)28/h2-15H,1H3
InChIKeyQRWNDNLSMJCYGJ-UHFFFAOYSA-N
MW387.39 g/mol
LogP5.02
Rot. Bonds6

About [4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate

[4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate (PubChem CID 3491637) has the molecular formula C23H17NO5 and a molecular weight of 387.39 g/mol. Its IUPAC name is [4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate
PubChem CID3491637
Molecular FormulaC23H17NO5
Molecular Weight387.39 g/mol
Exact Mass387.11
IUPAC Name[4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate
SMILESCc1ccc(C(=O)C=Cc2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1
InChIInChI=1S/C23H17NO5/c1-16-5-10-18(11-6-16)22(25)14-9-17-7-12-21(13-8-17)29-23(26)19-3-2-4-20(15-19)24(27)28/h2-15H,1H3
InChIKeyQRWNDNLSMJCYGJ-UHFFFAOYSA-N
XLogP5.02
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.39
LogP ≤ 55.02
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

[4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate
CID 3545269
[4-[3-(4-fluorophenyl)prop-2-enoyl]phenyl] 3-nitrobenzoate
CID 3505533
3-(4-methylphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 2795411
[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl] 3-methoxybenzoate
CID 6267304
[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
CID 5088278
[2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 3-nitrobenzoate
CID 5350818
[4-[3-(4-methoxycarbonylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
CID 3523563
[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate
CID 6124996
[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-bromobenzoate
CID 6267484
(E)-1-[4-(4-methoxyphenyl)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 139061935
[4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl] 4-decoxybenzoate
CID 102308702
(E)-3-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 122399973

Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate?
The IUPAC name of [4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate (CID 3491637) is [4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate.
What is the SMILES notation for [4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate?
The canonical SMILES for [4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate is Cc1ccc(C(=O)C=Cc2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1.
What is the InChIKey of [4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate?
The InChIKey is QRWNDNLSMJCYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO5/c1-16-5-10-18(11-6-16)22(25)14-9-17-7-12-21(13-8-17)29-23(26)19-3-2-4-20(15-19)24(27)28/h2-15H,1H3.
What are the key properties of [4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate?
[4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate has a molecular weight of 387.39 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate is sourced from PubChem (CID 3491637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).