propan-2-yl 2-butyl-3-[4-[(E)-3-(dibutylamino)prop-1-enyl]benzoyl]-1-benzofuran-5-carboxylate;hydrochloride

C34H46ClNO4 — CID 10281399

IUPACpropan-2-yl 2-butyl-3-[4-[(E)-3-(dibutylamino)prop-1-enyl]benzoyl]-1-benzofuran-5-carboxylate;hydrochloride
SMILESCCCCc1oc2ccc(C(=O)OC(C)C)cc2c1C(=O)c1ccc(/C=C/CN(CCCC)CCCC)cc1.Cl
InChIInChI=1S/C34H45NO4.ClH/c1-6-9-14-31-32(29-24-28(19-20-30(29)39-31)34(37)38-25(4)5)33(36)27-17-15-26(16-18-27)13-12-23-35(21-10-7-2)22-11-8-3;/h12-13,15-20,24-25H,6-11,14,21-23H2,1-5H3;1H/b13-12+;
InChIKeyVLTNVSHNBDLHJY-UEIGIMKUSA-N
MW568.20 g/mol
LogP8.91
Rot. Bonds16

About propan-2-yl 2-butyl-3-[4-[(E)-3-(dibutylamino)prop-1-enyl]benzoyl]-1-benzofuran-5-carboxylate;hydrochloride

propan-2-yl 2-butyl-3-[4-[(E)-3-(dibutylamino)prop-1-enyl]benzoyl]-1-benzofuran-5-carboxylate;hydrochloride (PubChem CID 10281399) has the molecular formula C34H46ClNO4 and a molecular weight of 568.20 g/mol. Its IUPAC name is propan-2-yl 2-butyl-3-[4-[(E)-3-(dibutylamino)prop-1-enyl]benzoyl]-1-benzofuran-5-carboxylate;hydrochloride.

Molecular Properties

Compound Namepropan-2-yl 2-butyl-3-[4-[(E)-3-(dibutylamino)prop-1-enyl]benzoyl]-1-benzofuran-5-carboxylate;hydrochloride
PubChem CID10281399
Molecular FormulaC34H46ClNO4
Molecular Weight568.20 g/mol
Exact Mass567.31
IUPAC Namepropan-2-yl 2-butyl-3-[4-[(E)-3-(dibutylamino)prop-1-enyl]benzoyl]-1-benzofuran-5-carboxylate;hydrochloride
SMILESCCCCc1oc2ccc(C(=O)OC(C)C)cc2c1C(=O)c1ccc(/C=C/CN(CCCC)CCCC)cc1.Cl
InChIInChI=1S/C34H45NO4.ClH/c1-6-9-14-31-32(29-24-28(19-20-30(29)39-31)34(37)38-25(4)5)33(36)27-17-15-26(16-18-27)13-12-23-35(21-10-7-2)22-11-8-3;/h12-13,15-20,24-25H,6-11,14,21-23H2,1-5H3;1H/b13-12+;
InChIKeyVLTNVSHNBDLHJY-UEIGIMKUSA-N
XLogP8.91
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.20
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze propan-2-yl 2-butyl-3-[4-[(E)-3-(dibutylamino)prop-1-enyl]benzoyl]-1-benzofuran-5-carboxylate;hydrochloride 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

oxalic acid;propan-2-yl 2-butyl-3-[4-[2-(dibutylamino)ethyl]benzoyl]-1-benzofuran-5-carboxylate
CID 22319716
2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-carboxamide
CID 10207559
3-[4-[3-(dibutylamino)propyl]benzoyl]-2-(4-hydroxybutyl)-1-benzofuran-5-carbaldehyde
CID 142116446
[2-butyl-5-[(E)-methoxyiminomethyl]-1-benzofuran-3-yl]-[4-[3-(dibutylamino)propoxy]phenyl]methanone;oxalic acid
CID 172984668
methyl 2-butyl-3-[4-(3-chloropropoxy)benzoyl]-1-benzofuran-5-carboxylate
CID 141302889
[2-butyl-5-(propan-2-ylsulfamoylamino)-1-benzofuran-3-yl]-[4-[3-(dibutylamino)propoxy]phenyl]methanone
CID 164609678
(2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[3,3-dideuterio-3-(dibutylamino)propoxy]phenyl]methanone
CID 72735129
(4-butoxyphenyl)-(2-butyl-5-methyl-1-benzofuran-3-yl)methanone
CID 71263713
(5-amino-2-butyl-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]-3,5-dimethylphenyl]methanone
CID 19754347
2-[[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-carbonyl]amino]benzoic acid
CID 69360950
4-(2-butyl-5-chloro-1-benzofuran-3-carbonyl)benzonitrile
CID 139937840
N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide;hydrogen sulfate
CID 56941412

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-butyl-3-[4-[(E)-3-(dibutylamino)prop-1-enyl]benzoyl]-1-benzofuran-5-carboxylate;hydrochloride?
The IUPAC name of propan-2-yl 2-butyl-3-[4-[(E)-3-(dibutylamino)prop-1-enyl]benzoyl]-1-benzofuran-5-carboxylate;hydrochloride (CID 10281399) is propan-2-yl 2-butyl-3-[4-[(E)-3-(dibutylamino)prop-1-enyl]benzoyl]-1-benzofuran-5-carboxylate;hydrochloride.
What is the SMILES notation for propan-2-yl 2-butyl-3-[4-[(E)-3-(dibutylamino)prop-1-enyl]benzoyl]-1-benzofuran-5-carboxylate;hydrochloride?
The canonical SMILES for propan-2-yl 2-butyl-3-[4-[(E)-3-(dibutylamino)prop-1-enyl]benzoyl]-1-benzofuran-5-carboxylate;hydrochloride is CCCCc1oc2ccc(C(=O)OC(C)C)cc2c1C(=O)c1ccc(/C=C/CN(CCCC)CCCC)cc1.Cl.
What is the InChIKey of propan-2-yl 2-butyl-3-[4-[(E)-3-(dibutylamino)prop-1-enyl]benzoyl]-1-benzofuran-5-carboxylate;hydrochloride?
The InChIKey is VLTNVSHNBDLHJY-UEIGIMKUSA-N. The full InChI is InChI=1S/C34H45NO4.ClH/c1-6-9-14-31-32(29-24-28(19-20-30(29)39-31)34(37)38-25(4)5)33(36)27-17-15-26(16-18-27)13-12-23-35(21-10-7-2)22-11-8-3;/h12-13,15-20,24-25H,6-11,14,21-23H2,1-5H3;1H/b13-12+;.
What are the key properties of propan-2-yl 2-butyl-3-[4-[(E)-3-(dibutylamino)prop-1-enyl]benzoyl]-1-benzofuran-5-carboxylate;hydrochloride?
propan-2-yl 2-butyl-3-[4-[(E)-3-(dibutylamino)prop-1-enyl]benzoyl]-1-benzofuran-5-carboxylate;hydrochloride has a molecular weight of 568.20 g/mol, XLogP of 8.91, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-butyl-3-[4-[(E)-3-(dibutylamino)prop-1-enyl]benzoyl]-1-benzofuran-5-carboxylate;hydrochloride is sourced from PubChem (CID 10281399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).