[4-(3-amino-3-oxoprop-1-enyl)-2-nitro-3,6-diphenylphenyl] acetate

C23H18N2O5 — CID 173323607

IUPAC[4-(3-amino-3-oxoprop-1-enyl)-2-nitro-3,6-diphenylphenyl] acetate
SMILESCC(=O)Oc1c(-c2ccccc2)cc(C=CC(N)=O)c(-c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C23H18N2O5/c1-15(26)30-23-19(16-8-4-2-5-9-16)14-18(12-13-20(24)27)21(22(23)25(28)29)17-10-6-3-7-11-17/h2-14H,1H3,(H2,24,27)
InChIKeyDPHCQQSOGAZDOB-UHFFFAOYSA-N
MW402.41 g/mol
LogP4.35
Rot. Bonds6

About [4-(3-amino-3-oxoprop-1-enyl)-2-nitro-3,6-diphenylphenyl] acetate

[4-(3-amino-3-oxoprop-1-enyl)-2-nitro-3,6-diphenylphenyl] acetate (PubChem CID 173323607) has the molecular formula C23H18N2O5 and a molecular weight of 402.41 g/mol. Its IUPAC name is [4-(3-amino-3-oxoprop-1-enyl)-2-nitro-3,6-diphenylphenyl] acetate.

Molecular Properties

Compound Name[4-(3-amino-3-oxoprop-1-enyl)-2-nitro-3,6-diphenylphenyl] acetate
PubChem CID173323607
Molecular FormulaC23H18N2O5
Molecular Weight402.41 g/mol
Exact Mass402.12
IUPAC Name[4-(3-amino-3-oxoprop-1-enyl)-2-nitro-3,6-diphenylphenyl] acetate
SMILESCC(=O)Oc1c(-c2ccccc2)cc(C=CC(N)=O)c(-c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C23H18N2O5/c1-15(26)30-23-19(16-8-4-2-5-9-16)14-18(12-13-20(24)27)21(22(23)25(28)29)17-10-6-3-7-11-17/h2-14H,1H3,(H2,24,27)
InChIKeyDPHCQQSOGAZDOB-UHFFFAOYSA-N
XLogP4.35
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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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Related Compounds

(10-nitroanthracen-9-yl) acetate
CID 177437243
(3-benzoyl-2-methyl-4,6-dinitro-1-benzofuran-5-yl) acetate
CID 1418956
1-(2-nitro-3-phenylphenyl)ethanone
CID 67871724
bis(1,1'-biphenyl);(6-tert-butyl-3-methyl-2,4-dinitrophenyl) acetate;hydrate
CID 174843318
(E)-3-(4-nitro-2-phenylphenyl)prop-2-enoic acid
CID 68978009
(E)-3-[2-(3-acetylphenyl)phenyl]prop-2-enamide
CID 170877618
(E)-1-(4-acetylpiperazin-1-yl)-3-[4-[4-[(E)-3-(4-acetylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-nitro-3-phenylphenyl]sulfanyl-3-nitro-2-phenylphenyl]prop-2-en-1-one
CID 87955513
[3-[(E)-3-amino-3-oxoprop-1-enyl]-4-(3-nitrophenyl)phenyl] trifluoromethanesulfonate
CID 142751693
3-(3-nitrophenyl)prop-2-enamide
CID 692292
(E)-3-(5-hydroxy-2-nitrophenyl)prop-2-enamide
CID 70400933
(2-nitro-3,4,5-triphenylphenyl)phosphane
CID 19382090
2-(3-methoxy-2-nitro-4-phenylphenyl)acetic acid
CID 70196705

Frequently Asked Questions

What is the IUPAC name of [4-(3-amino-3-oxoprop-1-enyl)-2-nitro-3,6-diphenylphenyl] acetate?
The IUPAC name of [4-(3-amino-3-oxoprop-1-enyl)-2-nitro-3,6-diphenylphenyl] acetate (CID 173323607) is [4-(3-amino-3-oxoprop-1-enyl)-2-nitro-3,6-diphenylphenyl] acetate.
What is the SMILES notation for [4-(3-amino-3-oxoprop-1-enyl)-2-nitro-3,6-diphenylphenyl] acetate?
The canonical SMILES for [4-(3-amino-3-oxoprop-1-enyl)-2-nitro-3,6-diphenylphenyl] acetate is CC(=O)Oc1c(-c2ccccc2)cc(C=CC(N)=O)c(-c2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of [4-(3-amino-3-oxoprop-1-enyl)-2-nitro-3,6-diphenylphenyl] acetate?
The InChIKey is DPHCQQSOGAZDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O5/c1-15(26)30-23-19(16-8-4-2-5-9-16)14-18(12-13-20(24)27)21(22(23)25(28)29)17-10-6-3-7-11-17/h2-14H,1H3,(H2,24,27).
What are the key properties of [4-(3-amino-3-oxoprop-1-enyl)-2-nitro-3,6-diphenylphenyl] acetate?
[4-(3-amino-3-oxoprop-1-enyl)-2-nitro-3,6-diphenylphenyl] acetate has a molecular weight of 402.41 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-amino-3-oxoprop-1-enyl)-2-nitro-3,6-diphenylphenyl] acetate is sourced from PubChem (CID 173323607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).