[4-[3-[[(1R,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]carbamoyl]phenyl]phenyl] acetate

C24H22N2O7 — CID 1345608

IUPAC[4-[3-[[(1R,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]carbamoyl]phenyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2cccc(C(=O)N[C@@H](CO)[C@H](O)c3ccc([N+](=O)[O-])cc3)c2)cc1
InChIInChI=1S/C24H22N2O7/c1-15(28)33-21-11-7-16(8-12-21)18-3-2-4-19(13-18)24(30)25-22(14-27)23(29)17-5-9-20(10-6-17)26(31)32/h2-13,22-23,27,29H,14H2,1H3,(H,25,30)/t22-,23+/m0/s1
InChIKeyGGKKFMHJBLFVPE-XZOQPEGZSA-N
MW450.45 g/mol
LogP3.01
Rot. Bonds8

About [4-[3-[[(1R,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]carbamoyl]phenyl]phenyl] acetate

[4-[3-[[(1R,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]carbamoyl]phenyl]phenyl] acetate (PubChem CID 1345608) has the molecular formula C24H22N2O7 and a molecular weight of 450.45 g/mol. Its IUPAC name is [4-[3-[[(1R,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]carbamoyl]phenyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[3-[[(1R,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]carbamoyl]phenyl]phenyl] acetate
PubChem CID1345608
Molecular FormulaC24H22N2O7
Molecular Weight450.45 g/mol
Exact Mass450.14
IUPAC Name[4-[3-[[(1R,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]carbamoyl]phenyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2cccc(C(=O)N[C@@H](CO)[C@H](O)c3ccc([N+](=O)[O-])cc3)c2)cc1
InChIInChI=1S/C24H22N2O7/c1-15(28)33-21-11-7-16(8-12-21)18-3-2-4-19(13-18)24(30)25-22(14-27)23(29)17-5-9-20(10-6-17)26(31)32/h2-13,22-23,27,29H,14H2,1H3,(H,25,30)/t22-,23+/m0/s1
InChIKeyGGKKFMHJBLFVPE-XZOQPEGZSA-N
XLogP3.01
TPSA139.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[[(1R,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]carbamoyl]phenyl]phenyl] acetate?
The IUPAC name of [4-[3-[[(1R,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]carbamoyl]phenyl]phenyl] acetate (CID 1345608) is [4-[3-[[(1R,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]carbamoyl]phenyl]phenyl] acetate.
What is the SMILES notation for [4-[3-[[(1R,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]carbamoyl]phenyl]phenyl] acetate?
The canonical SMILES for [4-[3-[[(1R,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]carbamoyl]phenyl]phenyl] acetate is CC(=O)Oc1ccc(-c2cccc(C(=O)N[C@@H](CO)[C@H](O)c3ccc([N+](=O)[O-])cc3)c2)cc1.
What is the InChIKey of [4-[3-[[(1R,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]carbamoyl]phenyl]phenyl] acetate?
The InChIKey is GGKKFMHJBLFVPE-XZOQPEGZSA-N. The full InChI is InChI=1S/C24H22N2O7/c1-15(28)33-21-11-7-16(8-12-21)18-3-2-4-19(13-18)24(30)25-22(14-27)23(29)17-5-9-20(10-6-17)26(31)32/h2-13,22-23,27,29H,14H2,1H3,(H,25,30)/t22-,23+/m0/s1.
What are the key properties of [4-[3-[[(1R,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]carbamoyl]phenyl]phenyl] acetate?
[4-[3-[[(1R,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]carbamoyl]phenyl]phenyl] acetate has a molecular weight of 450.45 g/mol, XLogP of 3.01, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[[(1R,2S)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]carbamoyl]phenyl]phenyl] acetate is sourced from PubChem (CID 1345608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).