[5-chloro-7-(2,5-dichlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl-(2-phenylethyl)carbamic acid

C24H20Cl3NO3 — CID 69108367

IUPAC[5-chloro-7-(2,5-dichlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl-(2-phenylethyl)carbamic acid
SMILESO=C(O)N(CCc1ccccc1)CC1Cc2cc(Cl)cc(-c3cc(Cl)ccc3Cl)c2O1
InChIInChI=1S/C24H20Cl3NO3/c25-17-6-7-22(27)20(12-17)21-13-18(26)10-16-11-19(31-23(16)21)14-28(24(29)30)9-8-15-4-2-1-3-5-15/h1-7,10,12-13,19H,8-9,11,14H2,(H,29,30)
InChIKeyKMRSUWKQYPFNOQ-UHFFFAOYSA-N
MW476.79 g/mol
LogP6.84
Rot. Bonds6

About [5-chloro-7-(2,5-dichlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl-(2-phenylethyl)carbamic acid

[5-chloro-7-(2,5-dichlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl-(2-phenylethyl)carbamic acid (PubChem CID 69108367) has the molecular formula C24H20Cl3NO3 and a molecular weight of 476.79 g/mol. Its IUPAC name is [5-chloro-7-(2,5-dichlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl-(2-phenylethyl)carbamic acid.

Molecular Properties

Compound Name[5-chloro-7-(2,5-dichlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl-(2-phenylethyl)carbamic acid
PubChem CID69108367
Molecular FormulaC24H20Cl3NO3
Molecular Weight476.79 g/mol
Exact Mass475.05
IUPAC Name[5-chloro-7-(2,5-dichlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl-(2-phenylethyl)carbamic acid
SMILESO=C(O)N(CCc1ccccc1)CC1Cc2cc(Cl)cc(-c3cc(Cl)ccc3Cl)c2O1
InChIInChI=1S/C24H20Cl3NO3/c25-17-6-7-22(27)20(12-17)21-13-18(26)10-16-11-19(31-23(16)21)14-28(24(29)30)9-8-15-4-2-1-3-5-15/h1-7,10,12-13,19H,8-9,11,14H2,(H,29,30)
InChIKeyKMRSUWKQYPFNOQ-UHFFFAOYSA-N
XLogP6.84
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.79
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-7-(2,5-dichlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl-(2-phenylethyl)carbamic acid?
The IUPAC name of [5-chloro-7-(2,5-dichlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl-(2-phenylethyl)carbamic acid (CID 69108367) is [5-chloro-7-(2,5-dichlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl-(2-phenylethyl)carbamic acid.
What is the SMILES notation for [5-chloro-7-(2,5-dichlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl-(2-phenylethyl)carbamic acid?
The canonical SMILES for [5-chloro-7-(2,5-dichlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl-(2-phenylethyl)carbamic acid is O=C(O)N(CCc1ccccc1)CC1Cc2cc(Cl)cc(-c3cc(Cl)ccc3Cl)c2O1.
What is the InChIKey of [5-chloro-7-(2,5-dichlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl-(2-phenylethyl)carbamic acid?
The InChIKey is KMRSUWKQYPFNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl3NO3/c25-17-6-7-22(27)20(12-17)21-13-18(26)10-16-11-19(31-23(16)21)14-28(24(29)30)9-8-15-4-2-1-3-5-15/h1-7,10,12-13,19H,8-9,11,14H2,(H,29,30).
What are the key properties of [5-chloro-7-(2,5-dichlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl-(2-phenylethyl)carbamic acid?
[5-chloro-7-(2,5-dichlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl-(2-phenylethyl)carbamic acid has a molecular weight of 476.79 g/mol, XLogP of 6.84, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-7-(2,5-dichlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl-(2-phenylethyl)carbamic acid is sourced from PubChem (CID 69108367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).