2-[(3S)-6-[[(3S)-7-(5-methoxy-2-nitroanilino)-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C27H22F3N3O8 — CID 88549322

IUPAC2-[(3S)-6-[[(3S)-7-(5-methoxy-2-nitroanilino)-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCOc1ccc([N+](=O)[O-])c(Nc2cccc3c2OC[C@H]3N(C(=O)C(F)(F)F)c2ccc3c(c2)OC[C@H]3CC(=O)O)c1
InChIInChI=1S/C27H22F3N3O8/c1-39-16-6-8-21(33(37)38)20(11-16)31-19-4-2-3-18-22(13-41-25(18)19)32(26(36)27(28,29)30)15-5-7-17-14(9-24(34)35)12-40-23(17)10-15/h2-8,10-11,14,22,31H,9,12-13H2,1H3,(H,34,35)/t14-,22-/m1/s1
InChIKeyVFMPKYUYIXURBE-JLCFBVMHSA-N
MW573.48 g/mol
LogP5.33
Rot. Bonds8

About 2-[(3S)-6-[[(3S)-7-(5-methoxy-2-nitroanilino)-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[(3S)-6-[[(3S)-7-(5-methoxy-2-nitroanilino)-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 88549322) has the molecular formula C27H22F3N3O8 and a molecular weight of 573.48 g/mol. Its IUPAC name is 2-[(3S)-6-[[(3S)-7-(5-methoxy-2-nitroanilino)-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-6-[[(3S)-7-(5-methoxy-2-nitroanilino)-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID88549322
Molecular FormulaC27H22F3N3O8
Molecular Weight573.48 g/mol
Exact Mass573.14
IUPAC Name2-[(3S)-6-[[(3S)-7-(5-methoxy-2-nitroanilino)-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCOc1ccc([N+](=O)[O-])c(Nc2cccc3c2OC[C@H]3N(C(=O)C(F)(F)F)c2ccc3c(c2)OC[C@H]3CC(=O)O)c1
InChIInChI=1S/C27H22F3N3O8/c1-39-16-6-8-21(33(37)38)20(11-16)31-19-4-2-3-18-22(13-41-25(18)19)32(26(36)27(28,29)30)15-5-7-17-14(9-24(34)35)12-40-23(17)10-15/h2-8,10-11,14,22,31H,9,12-13H2,1H3,(H,34,35)/t14-,22-/m1/s1
InChIKeyVFMPKYUYIXURBE-JLCFBVMHSA-N
XLogP5.33
TPSA140.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.48
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[[(3S)-7-(5-methoxy-2-nitroanilino)-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-6-[[(3S)-7-(5-methoxy-2-nitroanilino)-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 88549322) is 2-[(3S)-6-[[(3S)-7-(5-methoxy-2-nitroanilino)-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-6-[[(3S)-7-(5-methoxy-2-nitroanilino)-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-6-[[(3S)-7-(5-methoxy-2-nitroanilino)-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is COc1ccc([N+](=O)[O-])c(Nc2cccc3c2OC[C@H]3N(C(=O)C(F)(F)F)c2ccc3c(c2)OC[C@H]3CC(=O)O)c1.
What is the InChIKey of 2-[(3S)-6-[[(3S)-7-(5-methoxy-2-nitroanilino)-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is VFMPKYUYIXURBE-JLCFBVMHSA-N. The full InChI is InChI=1S/C27H22F3N3O8/c1-39-16-6-8-21(33(37)38)20(11-16)31-19-4-2-3-18-22(13-41-25(18)19)32(26(36)27(28,29)30)15-5-7-17-14(9-24(34)35)12-40-23(17)10-15/h2-8,10-11,14,22,31H,9,12-13H2,1H3,(H,34,35)/t14-,22-/m1/s1.
What are the key properties of 2-[(3S)-6-[[(3S)-7-(5-methoxy-2-nitroanilino)-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[(3S)-6-[[(3S)-7-(5-methoxy-2-nitroanilino)-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 573.48 g/mol, XLogP of 5.33, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-[[(3S)-7-(5-methoxy-2-nitroanilino)-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 88549322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).