(4-carbamoylphenyl)methyl 5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate

C17H14ClNO4 — CID 47014381

IUPAC(4-carbamoylphenyl)methyl 5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate
SMILESNC(=O)c1ccc(COC(=O)C2Cc3cc(Cl)ccc3O2)cc1
InChIInChI=1S/C17H14ClNO4/c18-13-5-6-14-12(7-13)8-15(23-14)17(21)22-9-10-1-3-11(4-2-10)16(19)20/h1-7,15H,8-9H2,(H2,19,20)
InChIKeyBYXAKHGXVQRHOK-UHFFFAOYSA-N
MW331.76 g/mol
LogP2.49
Rot. Bonds4

About (4-carbamoylphenyl)methyl 5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate

(4-carbamoylphenyl)methyl 5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate (PubChem CID 47014381) has the molecular formula C17H14ClNO4 and a molecular weight of 331.76 g/mol. Its IUPAC name is (4-carbamoylphenyl)methyl 5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(4-carbamoylphenyl)methyl 5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate
PubChem CID47014381
Molecular FormulaC17H14ClNO4
Molecular Weight331.76 g/mol
Exact Mass331.06
IUPAC Name(4-carbamoylphenyl)methyl 5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate
SMILESNC(=O)c1ccc(COC(=O)C2Cc3cc(Cl)ccc3O2)cc1
InChIInChI=1S/C17H14ClNO4/c18-13-5-6-14-12(7-13)8-15(23-14)17(21)22-9-10-1-3-11(4-2-10)16(19)20/h1-7,15H,8-9H2,(H2,19,20)
InChIKeyBYXAKHGXVQRHOK-UHFFFAOYSA-N
XLogP2.49
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(pyrrolidine-1-carbonyl)phenyl]methyl 5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate
CID 45352254
5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide
CID 42920084
1,3-benzothiazol-2-ylmethyl (2S)-5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate
CID 40765303
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl (2R)-5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate
CID 27193248
1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)ethanone
CID 67297085
[4-(pyrrolidine-1-carbonyl)phenyl]methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 30493060
(2S)-N-(2-amino-2-oxoethyl)-5-chloro-N-cyclopentyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 95580315
(2R)-5-chloro-N-[2-(4-chlorophenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 9403274
dimethyl 5-[(2R)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]oxybenzene-1,3-dicarboxylate
CID 9456461
N-[(4-carbamoylphenyl)methyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide
CID 46560653
5-chloro-N-(cyclohexylmethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 24679615
N-(3-amino-2-hydroxy-3-oxopropyl)-5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide
CID 106164157

Frequently Asked Questions

What is the IUPAC name of (4-carbamoylphenyl)methyl 5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate?
The IUPAC name of (4-carbamoylphenyl)methyl 5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate (CID 47014381) is (4-carbamoylphenyl)methyl 5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate.
What is the SMILES notation for (4-carbamoylphenyl)methyl 5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate?
The canonical SMILES for (4-carbamoylphenyl)methyl 5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate is NC(=O)c1ccc(COC(=O)C2Cc3cc(Cl)ccc3O2)cc1.
What is the InChIKey of (4-carbamoylphenyl)methyl 5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate?
The InChIKey is BYXAKHGXVQRHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO4/c18-13-5-6-14-12(7-13)8-15(23-14)17(21)22-9-10-1-3-11(4-2-10)16(19)20/h1-7,15H,8-9H2,(H2,19,20).
What are the key properties of (4-carbamoylphenyl)methyl 5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate?
(4-carbamoylphenyl)methyl 5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate has a molecular weight of 331.76 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamoylphenyl)methyl 5-chloro-2,3-dihydro-1-benzofuran-2-carboxylate is sourced from PubChem (CID 47014381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).