(4-butoxy-2,3-dinitrophenyl) 3-(4-butoxyphenyl)prop-2-enoate

C23H26N2O8 — CID 3933620

IUPAC(4-butoxy-2,3-dinitrophenyl) 3-(4-butoxyphenyl)prop-2-enoate
SMILESCCCCOc1ccc(C=CC(=O)Oc2ccc(OCCCC)c([N+](=O)[O-])c2[N+](=O)[O-])cc1
InChIInChI=1S/C23H26N2O8/c1-3-5-15-31-18-10-7-17(8-11-18)9-14-21(26)33-20-13-12-19(32-16-6-4-2)22(24(27)28)23(20)25(29)30/h7-14H,3-6,15-16H2,1-2H3
InChIKeyBYOBVLZDCJVLCI-UHFFFAOYSA-N
MW458.47 g/mol
LogP5.48
Rot. Bonds13

About (4-butoxy-2,3-dinitrophenyl) 3-(4-butoxyphenyl)prop-2-enoate

(4-butoxy-2,3-dinitrophenyl) 3-(4-butoxyphenyl)prop-2-enoate (PubChem CID 3933620) has the molecular formula C23H26N2O8 and a molecular weight of 458.47 g/mol. Its IUPAC name is (4-butoxy-2,3-dinitrophenyl) 3-(4-butoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-butoxy-2,3-dinitrophenyl) 3-(4-butoxyphenyl)prop-2-enoate
PubChem CID3933620
Molecular FormulaC23H26N2O8
Molecular Weight458.47 g/mol
Exact Mass458.17
IUPAC Name(4-butoxy-2,3-dinitrophenyl) 3-(4-butoxyphenyl)prop-2-enoate
SMILESCCCCOc1ccc(C=CC(=O)Oc2ccc(OCCCC)c([N+](=O)[O-])c2[N+](=O)[O-])cc1
InChIInChI=1S/C23H26N2O8/c1-3-5-15-31-18-10-7-17(8-11-18)9-14-21(26)33-20-13-12-19(32-16-6-4-2)22(24(27)28)23(20)25(29)30/h7-14H,3-6,15-16H2,1-2H3
InChIKeyBYOBVLZDCJVLCI-UHFFFAOYSA-N
XLogP5.48
TPSA131.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.47
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze (4-butoxy-2,3-dinitrophenyl) 3-(4-butoxyphenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate
CID 91291919
(4-nitrophenyl) (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
CID 2071705
(6-pentoxynaphthalen-2-yl) 3-(4-octoxyphenyl)prop-2-enoate
CID 91155097
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] (E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoate
CID 19170382
(4-butoxyphenyl) 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 91554965
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 19184916
[3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-butoxyphenyl)prop-2-enoate
CID 102448753
(4-prop-2-enoyloxyphenyl) (E)-3-(4-hexoxyphenyl)prop-2-enoate
CID 59668527
butyl 3-(4-propoxyphenyl)prop-2-enoate
CID 130331854
butyl 3-(4-nitrophenyl)prop-2-enoate
CID 53427420
4-(4-butoxyphenyl)but-3-en-2-one
CID 2772143
[4-[(E)-3-(4-heptoxyphenyl)prop-2-enoyl]phenyl] (E)-3-(4-octadecoxyphenyl)prop-2-enoate
CID 132513116

Frequently Asked Questions

What is the IUPAC name of (4-butoxy-2,3-dinitrophenyl) 3-(4-butoxyphenyl)prop-2-enoate?
The IUPAC name of (4-butoxy-2,3-dinitrophenyl) 3-(4-butoxyphenyl)prop-2-enoate (CID 3933620) is (4-butoxy-2,3-dinitrophenyl) 3-(4-butoxyphenyl)prop-2-enoate.
What is the SMILES notation for (4-butoxy-2,3-dinitrophenyl) 3-(4-butoxyphenyl)prop-2-enoate?
The canonical SMILES for (4-butoxy-2,3-dinitrophenyl) 3-(4-butoxyphenyl)prop-2-enoate is CCCCOc1ccc(C=CC(=O)Oc2ccc(OCCCC)c([N+](=O)[O-])c2[N+](=O)[O-])cc1.
What is the InChIKey of (4-butoxy-2,3-dinitrophenyl) 3-(4-butoxyphenyl)prop-2-enoate?
The InChIKey is BYOBVLZDCJVLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O8/c1-3-5-15-31-18-10-7-17(8-11-18)9-14-21(26)33-20-13-12-19(32-16-6-4-2)22(24(27)28)23(20)25(29)30/h7-14H,3-6,15-16H2,1-2H3.
What are the key properties of (4-butoxy-2,3-dinitrophenyl) 3-(4-butoxyphenyl)prop-2-enoate?
(4-butoxy-2,3-dinitrophenyl) 3-(4-butoxyphenyl)prop-2-enoate has a molecular weight of 458.47 g/mol, XLogP of 5.48, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxy-2,3-dinitrophenyl) 3-(4-butoxyphenyl)prop-2-enoate is sourced from PubChem (CID 3933620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).