3-[bis(prop-2-enyl)carbamoyl]-5-prop-2-enoxycarbonyl-2,4,6-tris(prop-2-enyl)benzoic acid

C27H31NO5 — CID 141184266

IUPAC3-[bis(prop-2-enyl)carbamoyl]-5-prop-2-enoxycarbonyl-2,4,6-tris(prop-2-enyl)benzoic acid
SMILESC=CCOC(=O)c1c(CC=C)c(C(=O)O)c(CC=C)c(C(=O)N(CC=C)CC=C)c1CC=C
InChIInChI=1S/C27H31NO5/c1-7-13-19-22(25(29)28(16-10-4)17-11-5)20(14-8-2)24(27(32)33-18-12-6)21(15-9-3)23(19)26(30)31/h7-12H,1-6,13-18H2,(H,30,31)
InChIKeyCPNOOEZDSBZTFT-UHFFFAOYSA-N
MW449.55 g/mol
LogP4.73
Rot. Bonds15

About 3-[bis(prop-2-enyl)carbamoyl]-5-prop-2-enoxycarbonyl-2,4,6-tris(prop-2-enyl)benzoic acid

3-[bis(prop-2-enyl)carbamoyl]-5-prop-2-enoxycarbonyl-2,4,6-tris(prop-2-enyl)benzoic acid (PubChem CID 141184266) has the molecular formula C27H31NO5 and a molecular weight of 449.55 g/mol. Its IUPAC name is 3-[bis(prop-2-enyl)carbamoyl]-5-prop-2-enoxycarbonyl-2,4,6-tris(prop-2-enyl)benzoic acid.

Molecular Properties

Compound Name3-[bis(prop-2-enyl)carbamoyl]-5-prop-2-enoxycarbonyl-2,4,6-tris(prop-2-enyl)benzoic acid
PubChem CID141184266
Molecular FormulaC27H31NO5
Molecular Weight449.55 g/mol
Exact Mass449.22
IUPAC Name3-[bis(prop-2-enyl)carbamoyl]-5-prop-2-enoxycarbonyl-2,4,6-tris(prop-2-enyl)benzoic acid
SMILESC=CCOC(=O)c1c(CC=C)c(C(=O)O)c(CC=C)c(C(=O)N(CC=C)CC=C)c1CC=C
InChIInChI=1S/C27H31NO5/c1-7-13-19-22(25(29)28(16-10-4)17-11-5)20(14-8-2)24(27(32)33-18-12-6)21(15-9-3)23(19)26(30)31/h7-12H,1-6,13-18H2,(H,30,31)
InChIKeyCPNOOEZDSBZTFT-UHFFFAOYSA-N
XLogP4.73
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[bis(prop-2-enyl)carbamoyl]-5-prop-2-enoxycarbonyl-2,4,6-tris(prop-2-enyl)benzoic acid?
The IUPAC name of 3-[bis(prop-2-enyl)carbamoyl]-5-prop-2-enoxycarbonyl-2,4,6-tris(prop-2-enyl)benzoic acid (CID 141184266) is 3-[bis(prop-2-enyl)carbamoyl]-5-prop-2-enoxycarbonyl-2,4,6-tris(prop-2-enyl)benzoic acid.
What is the SMILES notation for 3-[bis(prop-2-enyl)carbamoyl]-5-prop-2-enoxycarbonyl-2,4,6-tris(prop-2-enyl)benzoic acid?
The canonical SMILES for 3-[bis(prop-2-enyl)carbamoyl]-5-prop-2-enoxycarbonyl-2,4,6-tris(prop-2-enyl)benzoic acid is C=CCOC(=O)c1c(CC=C)c(C(=O)O)c(CC=C)c(C(=O)N(CC=C)CC=C)c1CC=C.
What is the InChIKey of 3-[bis(prop-2-enyl)carbamoyl]-5-prop-2-enoxycarbonyl-2,4,6-tris(prop-2-enyl)benzoic acid?
The InChIKey is CPNOOEZDSBZTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO5/c1-7-13-19-22(25(29)28(16-10-4)17-11-5)20(14-8-2)24(27(32)33-18-12-6)21(15-9-3)23(19)26(30)31/h7-12H,1-6,13-18H2,(H,30,31).
What are the key properties of 3-[bis(prop-2-enyl)carbamoyl]-5-prop-2-enoxycarbonyl-2,4,6-tris(prop-2-enyl)benzoic acid?
3-[bis(prop-2-enyl)carbamoyl]-5-prop-2-enoxycarbonyl-2,4,6-tris(prop-2-enyl)benzoic acid has a molecular weight of 449.55 g/mol, XLogP of 4.73, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(prop-2-enyl)carbamoyl]-5-prop-2-enoxycarbonyl-2,4,6-tris(prop-2-enyl)benzoic acid is sourced from PubChem (CID 141184266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).