2-[[[4-cyano-7-[4-(1,1-difluoroethyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid

C21H18F2N2O3 — CID 162685677

IUPAC2-[[[4-cyano-7-[4-(1,1-difluoroethyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid
SMILESC=C(CNc1cc(-c2ccc(C(C)(F)F)cc2)c2c(c1C#N)CCO2)C(=O)O
InChIInChI=1S/C21H18F2N2O3/c1-12(20(26)27)11-25-18-9-16(19-15(7-8-28-19)17(18)10-24)13-3-5-14(6-4-13)21(2,22)23/h3-6,9,25H,1,7-8,11H2,2H3,(H,26,27)
InChIKeyLWXKEPIDUIQNKC-UHFFFAOYSA-N
MW384.38 g/mol
LogP4.32
Rot. Bonds6

About 2-[[[4-cyano-7-[4-(1,1-difluoroethyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid

2-[[[4-cyano-7-[4-(1,1-difluoroethyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid (PubChem CID 162685677) has the molecular formula C21H18F2N2O3 and a molecular weight of 384.38 g/mol. Its IUPAC name is 2-[[[4-cyano-7-[4-(1,1-difluoroethyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[[4-cyano-7-[4-(1,1-difluoroethyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid
PubChem CID162685677
Molecular FormulaC21H18F2N2O3
Molecular Weight384.38 g/mol
Exact Mass384.13
IUPAC Name2-[[[4-cyano-7-[4-(1,1-difluoroethyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid
SMILESC=C(CNc1cc(-c2ccc(C(C)(F)F)cc2)c2c(c1C#N)CCO2)C(=O)O
InChIInChI=1S/C21H18F2N2O3/c1-12(20(26)27)11-25-18-9-16(19-15(7-8-28-19)17(18)10-24)13-3-5-14(6-4-13)21(2,22)23/h3-6,9,25H,1,7-8,11H2,2H3,(H,26,27)
InChIKeyLWXKEPIDUIQNKC-UHFFFAOYSA-N
XLogP4.32
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[[4-cyano-7-[4-(1,1-difluoroethyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[[4-cyano-7-[4-(1,1-difluoroethyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid (CID 162685677) is 2-[[[4-cyano-7-[4-(1,1-difluoroethyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[[4-cyano-7-[4-(1,1-difluoroethyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[[4-cyano-7-[4-(1,1-difluoroethyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid is C=C(CNc1cc(-c2ccc(C(C)(F)F)cc2)c2c(c1C#N)CCO2)C(=O)O.
What is the InChIKey of 2-[[[4-cyano-7-[4-(1,1-difluoroethyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid?
The InChIKey is LWXKEPIDUIQNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O3/c1-12(20(26)27)11-25-18-9-16(19-15(7-8-28-19)17(18)10-24)13-3-5-14(6-4-13)21(2,22)23/h3-6,9,25H,1,7-8,11H2,2H3,(H,26,27).
What are the key properties of 2-[[[4-cyano-7-[4-(1,1-difluoroethyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid?
2-[[[4-cyano-7-[4-(1,1-difluoroethyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid has a molecular weight of 384.38 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-cyano-7-[4-(1,1-difluoroethyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enoic acid is sourced from PubChem (CID 162685677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).