2-[[2-[(2R,3R)-2-(4-chlorophenyl)-8-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]acetyl]-[(2,3-difluorophenyl)methyl]amino]acetic acid

C28H26ClF2NO5 — CID 110165321

IUPAC2-[[2-[(2R,3R)-2-(4-chlorophenyl)-8-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]acetyl]-[(2,3-difluorophenyl)methyl]amino]acetic acid
SMILESCOc1cc(CC(=O)N(CC(=O)O)Cc2cccc(F)c2F)cc2c1O[C@@H](c1ccc(Cl)cc1)[C@H](C)C2
InChIInChI=1S/C28H26ClF2NO5/c1-16-10-20-11-17(12-23(36-2)28(20)37-27(16)18-6-8-21(29)9-7-18)13-24(33)32(15-25(34)35)14-19-4-3-5-22(30)26(19)31/h3-9,11-12,16,27H,10,13-15H2,1-2H3,(H,34,35)/t16-,27-/m1/s1
InChIKeyHDNRVCJCBWFNPQ-CHAGWJKLSA-N
MW529.97 g/mol
LogP5.59
Rot. Bonds8

About 2-[[2-[(2R,3R)-2-(4-chlorophenyl)-8-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]acetyl]-[(2,3-difluorophenyl)methyl]amino]acetic acid

2-[[2-[(2R,3R)-2-(4-chlorophenyl)-8-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]acetyl]-[(2,3-difluorophenyl)methyl]amino]acetic acid (PubChem CID 110165321) has the molecular formula C28H26ClF2NO5 and a molecular weight of 529.97 g/mol. Its IUPAC name is 2-[[2-[(2R,3R)-2-(4-chlorophenyl)-8-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]acetyl]-[(2,3-difluorophenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(2R,3R)-2-(4-chlorophenyl)-8-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]acetyl]-[(2,3-difluorophenyl)methyl]amino]acetic acid
PubChem CID110165321
Molecular FormulaC28H26ClF2NO5
Molecular Weight529.97 g/mol
Exact Mass529.15
IUPAC Name2-[[2-[(2R,3R)-2-(4-chlorophenyl)-8-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]acetyl]-[(2,3-difluorophenyl)methyl]amino]acetic acid
SMILESCOc1cc(CC(=O)N(CC(=O)O)Cc2cccc(F)c2F)cc2c1O[C@@H](c1ccc(Cl)cc1)[C@H](C)C2
InChIInChI=1S/C28H26ClF2NO5/c1-16-10-20-11-17(12-23(36-2)28(20)37-27(16)18-6-8-21(29)9-7-18)13-24(33)32(15-25(34)35)14-19-4-3-5-22(30)26(19)31/h3-9,11-12,16,27H,10,13-15H2,1-2H3,(H,34,35)/t16-,27-/m1/s1
InChIKeyHDNRVCJCBWFNPQ-CHAGWJKLSA-N
XLogP5.59
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.97
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[(2R,3R)-2-(4-chlorophenyl)-8-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]acetyl]-[(2,3-difluorophenyl)methyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2R,3R)-2-(4-chlorophenyl)-8-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]acetyl]-[(2,3-difluorophenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[[2-[(2R,3R)-2-(4-chlorophenyl)-8-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]acetyl]-[(2,3-difluorophenyl)methyl]amino]acetic acid (CID 110165321) is 2-[[2-[(2R,3R)-2-(4-chlorophenyl)-8-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]acetyl]-[(2,3-difluorophenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(2R,3R)-2-(4-chlorophenyl)-8-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]acetyl]-[(2,3-difluorophenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(2R,3R)-2-(4-chlorophenyl)-8-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]acetyl]-[(2,3-difluorophenyl)methyl]amino]acetic acid is COc1cc(CC(=O)N(CC(=O)O)Cc2cccc(F)c2F)cc2c1O[C@@H](c1ccc(Cl)cc1)[C@H](C)C2.
What is the InChIKey of 2-[[2-[(2R,3R)-2-(4-chlorophenyl)-8-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]acetyl]-[(2,3-difluorophenyl)methyl]amino]acetic acid?
The InChIKey is HDNRVCJCBWFNPQ-CHAGWJKLSA-N. The full InChI is InChI=1S/C28H26ClF2NO5/c1-16-10-20-11-17(12-23(36-2)28(20)37-27(16)18-6-8-21(29)9-7-18)13-24(33)32(15-25(34)35)14-19-4-3-5-22(30)26(19)31/h3-9,11-12,16,27H,10,13-15H2,1-2H3,(H,34,35)/t16-,27-/m1/s1.
What are the key properties of 2-[[2-[(2R,3R)-2-(4-chlorophenyl)-8-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]acetyl]-[(2,3-difluorophenyl)methyl]amino]acetic acid?
2-[[2-[(2R,3R)-2-(4-chlorophenyl)-8-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]acetyl]-[(2,3-difluorophenyl)methyl]amino]acetic acid has a molecular weight of 529.97 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2R,3R)-2-(4-chlorophenyl)-8-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]acetyl]-[(2,3-difluorophenyl)methyl]amino]acetic acid is sourced from PubChem (CID 110165321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).