2-benzyl-3-[4-[4-[carboxymethyl(sulfinato)amino]-3-fluorophenyl]phenyl]-1-benzofuran

C29H21FNO5S- — CID 69056652

IUPAC2-benzyl-3-[4-[4-[carboxymethyl(sulfinato)amino]-3-fluorophenyl]phenyl]-1-benzofuran
SMILESO=C(O)CN(c1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)cc1F)S(=O)[O-]
InChIInChI=1S/C29H22FNO5S/c30-24-17-22(14-15-25(24)31(37(34)35)18-28(32)33)20-10-12-21(13-11-20)29-23-8-4-5-9-26(23)36-27(29)16-19-6-2-1-3-7-19/h1-15,17H,16,18H2,(H,32,33)(H,34,35)/p-1
InChIKeySIVREEMOWCOKAD-UHFFFAOYSA-M
MW514.55 g/mol
LogP6.18
Rot. Bonds8

About 2-benzyl-3-[4-[4-[carboxymethyl(sulfinato)amino]-3-fluorophenyl]phenyl]-1-benzofuran

2-benzyl-3-[4-[4-[carboxymethyl(sulfinato)amino]-3-fluorophenyl]phenyl]-1-benzofuran (PubChem CID 69056652) has the molecular formula C29H21FNO5S- and a molecular weight of 514.55 g/mol. Its IUPAC name is 2-benzyl-3-[4-[4-[carboxymethyl(sulfinato)amino]-3-fluorophenyl]phenyl]-1-benzofuran.

Molecular Properties

Compound Name2-benzyl-3-[4-[4-[carboxymethyl(sulfinato)amino]-3-fluorophenyl]phenyl]-1-benzofuran
PubChem CID69056652
Molecular FormulaC29H21FNO5S-
Molecular Weight514.55 g/mol
Exact Mass514.11
IUPAC Name2-benzyl-3-[4-[4-[carboxymethyl(sulfinato)amino]-3-fluorophenyl]phenyl]-1-benzofuran
SMILESO=C(O)CN(c1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)cc1F)S(=O)[O-]
InChIInChI=1S/C29H22FNO5S/c30-24-17-22(14-15-25(24)31(37(34)35)18-28(32)33)20-10-12-21(13-11-20)29-23-8-4-5-9-26(23)36-27(29)16-19-6-2-1-3-7-19/h1-15,17H,16,18H2,(H,32,33)(H,34,35)/p-1
InChIKeySIVREEMOWCOKAD-UHFFFAOYSA-M
XLogP6.18
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.55
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-3-(4-chlorophenyl)-1-benzofuran
CID 154708435
(2S)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-nitroanilino]-3-phenylpropanoic acid
CID 68980842
2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-bromophenoxy]-3-phenylpropanoic acid
CID 22462609
methyl (2R)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenoxy]propanoate
CID 10600136
2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2,6-dibromophenoxy]butanoic acid
CID 22462600
(2S)-2-[2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]sulfonylethylamino]-3-(4-fluorophenyl)propanoic acid
CID 91581862
4-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid
CID 11215828
methyl (2S)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2,6-dibromophenoxy]-3-phenylpropanoate
CID 10770956
1-(2-benzyl-1-benzofuran-3-yl)ethanone
CID 13024727
2-[benzyl-(2-oxochromen-4-yl)amino]acetic acid
CID 11120426
2-benzyl-4-[5-(2-benzyl-1-benzofuran-3-yl)-2-phenylphenyl]-4-oxobutanoic acid
CID 68980048
2-benzyl-6-methoxy-3-(4-methoxyphenyl)-1-benzofuran
CID 154708443

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[4-[4-[carboxymethyl(sulfinato)amino]-3-fluorophenyl]phenyl]-1-benzofuran?
The IUPAC name of 2-benzyl-3-[4-[4-[carboxymethyl(sulfinato)amino]-3-fluorophenyl]phenyl]-1-benzofuran (CID 69056652) is 2-benzyl-3-[4-[4-[carboxymethyl(sulfinato)amino]-3-fluorophenyl]phenyl]-1-benzofuran.
What is the SMILES notation for 2-benzyl-3-[4-[4-[carboxymethyl(sulfinato)amino]-3-fluorophenyl]phenyl]-1-benzofuran?
The canonical SMILES for 2-benzyl-3-[4-[4-[carboxymethyl(sulfinato)amino]-3-fluorophenyl]phenyl]-1-benzofuran is O=C(O)CN(c1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)cc1F)S(=O)[O-].
What is the InChIKey of 2-benzyl-3-[4-[4-[carboxymethyl(sulfinato)amino]-3-fluorophenyl]phenyl]-1-benzofuran?
The InChIKey is SIVREEMOWCOKAD-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H22FNO5S/c30-24-17-22(14-15-25(24)31(37(34)35)18-28(32)33)20-10-12-21(13-11-20)29-23-8-4-5-9-26(23)36-27(29)16-19-6-2-1-3-7-19/h1-15,17H,16,18H2,(H,32,33)(H,34,35)/p-1.
What are the key properties of 2-benzyl-3-[4-[4-[carboxymethyl(sulfinato)amino]-3-fluorophenyl]phenyl]-1-benzofuran?
2-benzyl-3-[4-[4-[carboxymethyl(sulfinato)amino]-3-fluorophenyl]phenyl]-1-benzofuran has a molecular weight of 514.55 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[4-[4-[carboxymethyl(sulfinato)amino]-3-fluorophenyl]phenyl]-1-benzofuran is sourced from PubChem (CID 69056652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).