[2-nitro-4-[(E)-3-(4-pentoxyphenyl)prop-2-enoyl]phenyl] 4-octadecoxybenzoate

C45H61NO7 — CID 132573588

IUPAC[2-nitro-4-[(E)-3-(4-pentoxyphenyl)prop-2-enoyl]phenyl] 4-octadecoxybenzoate
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)/C=C/c3ccc(OCCCCC)cc3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C45H61NO7/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-35-52-41-30-25-38(26-31-41)45(48)53-44-33-27-39(36-42(44)46(49)50)43(47)32-24-37-22-28-40(29-23-37)51-34-20-6-4-2/h22-33,36H,3-21,34-35H2,1-2H3/b32-24+
InChIKeyDQUMNZZGJYLSGO-FEZSWGLMSA-N
MW727.98 g/mol
LogP12.92
Rot. Bonds29

About [2-nitro-4-[(E)-3-(4-pentoxyphenyl)prop-2-enoyl]phenyl] 4-octadecoxybenzoate

[2-nitro-4-[(E)-3-(4-pentoxyphenyl)prop-2-enoyl]phenyl] 4-octadecoxybenzoate (PubChem CID 132573588) has the molecular formula C45H61NO7 and a molecular weight of 727.98 g/mol. Its IUPAC name is [2-nitro-4-[(E)-3-(4-pentoxyphenyl)prop-2-enoyl]phenyl] 4-octadecoxybenzoate.

Molecular Properties

Compound Name[2-nitro-4-[(E)-3-(4-pentoxyphenyl)prop-2-enoyl]phenyl] 4-octadecoxybenzoate
PubChem CID132573588
Molecular FormulaC45H61NO7
Molecular Weight727.98 g/mol
Exact Mass727.44
IUPAC Name[2-nitro-4-[(E)-3-(4-pentoxyphenyl)prop-2-enoyl]phenyl] 4-octadecoxybenzoate
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)/C=C/c3ccc(OCCCCC)cc3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C45H61NO7/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-35-52-41-30-25-38(26-31-41)45(48)53-44-33-27-39(36-42(44)46(49)50)43(47)32-24-37-22-28-40(29-23-37)51-34-20-6-4-2/h22-33,36H,3-21,34-35H2,1-2H3/b32-24+
InChIKeyDQUMNZZGJYLSGO-FEZSWGLMSA-N
XLogP12.92
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds29
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.98
LogP ≤ 512.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]phenyl] 4-tetradecoxybenzoate
CID 177385649
[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 4-heptoxybenzoate
CID 102109066
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
[4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]phenyl] 4-decoxybenzoate
CID 102308702
[8-(4-hexoxybenzoyl)oxy-4,5-dinitro-9,10-dioxoanthracen-1-yl] 4-hexoxybenzoate
CID 102169454
[4-[(E)-3-(4-heptoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate
CID 132513116
[4-(4-hexoxyphenyl)-2-nitrophenyl] 4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate
CID 19809881
[2-nitro-4-(4-pentoxyphenyl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 19809937
[4-(4-hexoxyphenyl)-2-nitrophenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 19809902
[3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-decoxyphenyl)prop-2-enoate
CID 102448759
1-(3-butoxyphenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one
CID 139681221
4-[3-(4-hexoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 71347268

Frequently Asked Questions

What is the IUPAC name of [2-nitro-4-[(E)-3-(4-pentoxyphenyl)prop-2-enoyl]phenyl] 4-octadecoxybenzoate?
The IUPAC name of [2-nitro-4-[(E)-3-(4-pentoxyphenyl)prop-2-enoyl]phenyl] 4-octadecoxybenzoate (CID 132573588) is [2-nitro-4-[(E)-3-(4-pentoxyphenyl)prop-2-enoyl]phenyl] 4-octadecoxybenzoate.
What is the SMILES notation for [2-nitro-4-[(E)-3-(4-pentoxyphenyl)prop-2-enoyl]phenyl] 4-octadecoxybenzoate?
The canonical SMILES for [2-nitro-4-[(E)-3-(4-pentoxyphenyl)prop-2-enoyl]phenyl] 4-octadecoxybenzoate is CCCCCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)/C=C/c3ccc(OCCCCC)cc3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of [2-nitro-4-[(E)-3-(4-pentoxyphenyl)prop-2-enoyl]phenyl] 4-octadecoxybenzoate?
The InChIKey is DQUMNZZGJYLSGO-FEZSWGLMSA-N. The full InChI is InChI=1S/C45H61NO7/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-35-52-41-30-25-38(26-31-41)45(48)53-44-33-27-39(36-42(44)46(49)50)43(47)32-24-37-22-28-40(29-23-37)51-34-20-6-4-2/h22-33,36H,3-21,34-35H2,1-2H3/b32-24+.
What are the key properties of [2-nitro-4-[(E)-3-(4-pentoxyphenyl)prop-2-enoyl]phenyl] 4-octadecoxybenzoate?
[2-nitro-4-[(E)-3-(4-pentoxyphenyl)prop-2-enoyl]phenyl] 4-octadecoxybenzoate has a molecular weight of 727.98 g/mol, XLogP of 12.92, 29 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-nitro-4-[(E)-3-(4-pentoxyphenyl)prop-2-enoyl]phenyl] 4-octadecoxybenzoate is sourced from PubChem (CID 132573588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).