[4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl] 4-decoxybenzoate

C32H35NO6 — CID 102308702

IUPAC[4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl] 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)/C=C/c3cccc([N+](=O)[O-])c3)cc2)cc1
InChIInChI=1S/C32H35NO6/c1-2-3-4-5-6-7-8-9-23-38-29-18-16-27(17-19-29)32(35)39-30-20-14-26(15-21-30)31(34)22-13-25-11-10-12-28(24-25)33(36)37/h10-22,24H,2-9,23H2,1H3/b22-13+
InChIKeyBPZRLIHIKMDFST-LPYMAVHISA-N
MW529.63 g/mol
LogP8.23
Rot. Bonds16

About [4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl] 4-decoxybenzoate

[4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl] 4-decoxybenzoate (PubChem CID 102308702) has the molecular formula C32H35NO6 and a molecular weight of 529.63 g/mol. Its IUPAC name is [4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl] 4-decoxybenzoate.

Molecular Properties

Compound Name[4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl] 4-decoxybenzoate
PubChem CID102308702
Molecular FormulaC32H35NO6
Molecular Weight529.63 g/mol
Exact Mass529.25
IUPAC Name[4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl] 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)/C=C/c3cccc([N+](=O)[O-])c3)cc2)cc1
InChIInChI=1S/C32H35NO6/c1-2-3-4-5-6-7-8-9-23-38-29-18-16-27(17-19-29)32(35)39-30-20-14-26(15-21-30)31(34)22-13-25-11-10-12-28(24-25)33(36)37/h10-22,24H,2-9,23H2,1H3/b22-13+
InChIKeyBPZRLIHIKMDFST-LPYMAVHISA-N
XLogP8.23
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.63
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

(3-nitrophenyl) 4-hexoxybenzoate
CID 23011425
[3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-decoxyphenyl)prop-2-enoate
CID 102448759
[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]phenyl] 4-tetradecoxybenzoate
CID 177385649
[3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-butoxyphenyl)prop-2-enoate
CID 102448753
[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 4-heptoxybenzoate
CID 102109066
[2-nitro-4-[(E)-3-(4-pentoxyphenyl)prop-2-enoyl]phenyl] 4-octadecoxybenzoate
CID 132573588
[4-[(E)-2-[3-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]oxyphenyl]ethenyl]phenyl] 4-dodecoxybenzoate
CID 102149220
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
[4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate
CID 3491637
(E)-1-[4-(2-chloroprop-2-enoxy)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 52694951
[4-[(E)-3-(4-heptoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate
CID 132513116
[4-[(4-nitrophenyl)diazenyl]phenyl] 4-hexoxybenzoate
CID 101394284

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl] 4-decoxybenzoate?
The IUPAC name of [4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl] 4-decoxybenzoate (CID 102308702) is [4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl] 4-decoxybenzoate.
What is the SMILES notation for [4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl] 4-decoxybenzoate?
The canonical SMILES for [4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl] 4-decoxybenzoate is CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)/C=C/c3cccc([N+](=O)[O-])c3)cc2)cc1.
What is the InChIKey of [4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl] 4-decoxybenzoate?
The InChIKey is BPZRLIHIKMDFST-LPYMAVHISA-N. The full InChI is InChI=1S/C32H35NO6/c1-2-3-4-5-6-7-8-9-23-38-29-18-16-27(17-19-29)32(35)39-30-20-14-26(15-21-30)31(34)22-13-25-11-10-12-28(24-25)33(36)37/h10-22,24H,2-9,23H2,1H3/b22-13+.
What are the key properties of [4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl] 4-decoxybenzoate?
[4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl] 4-decoxybenzoate has a molecular weight of 529.63 g/mol, XLogP of 8.23, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl] 4-decoxybenzoate is sourced from PubChem (CID 102308702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).