[(2S,16S)-1-pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaenyl]methyl 4-nitrobenzoate

C24H17NO4 — CID 98633911

IUPAC[(2S,16S)-1-pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaenyl]methyl 4-nitrobenzoate
SMILESO=C(OCC12C3c4ccccc4[C@@H]1[C@H]2c1ccccc13)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H17NO4/c26-23(14-9-11-15(12-10-14)25(27)28)29-13-24-20-16-5-1-3-7-18(16)21(24)22(24)19-8-4-2-6-17(19)20/h1-12,20-22H,13H2/t20?,21-,22-,24?/m1/s1
InChIKeyPUCXQQXPKBPWFS-VCUAKTQDSA-N
MW383.40 g/mol
LogP4.78
Rot. Bonds4

About [(2S,16S)-1-pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaenyl]methyl 4-nitrobenzoate

[(2S,16S)-1-pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaenyl]methyl 4-nitrobenzoate (PubChem CID 98633911) has the molecular formula C24H17NO4 and a molecular weight of 383.40 g/mol. Its IUPAC name is [(2S,16S)-1-pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaenyl]methyl 4-nitrobenzoate.

Molecular Properties

Compound Name[(2S,16S)-1-pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaenyl]methyl 4-nitrobenzoate
PubChem CID98633911
Molecular FormulaC24H17NO4
Molecular Weight383.40 g/mol
Exact Mass383.12
IUPAC Name[(2S,16S)-1-pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaenyl]methyl 4-nitrobenzoate
SMILESO=C(OCC12C3c4ccccc4[C@@H]1[C@H]2c1ccccc13)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H17NO4/c26-23(14-9-11-15(12-10-14)25(27)28)29-13-24-20-16-5-1-3-7-18(16)21(24)22(24)19-8-4-2-6-17(19)20/h1-12,20-22H,13H2/t20?,21-,22-,24?/m1/s1
InChIKeyPUCXQQXPKBPWFS-VCUAKTQDSA-N
XLogP4.78
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

[(1S,4S)-4-[(4-nitrobenzoyl)oxymethyl]-1-bicyclo[2.1.0]pentanyl]methyl 4-nitrobenzoate
CID 98554477
2,2,2-trichloroethyl 4-nitrobenzoate
CID 528017
2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]ethyl 4-nitrobenzoate
CID 2342055
[(2S,3R)-3-cyclohexyl-2,3-dimethyloxiran-2-yl]methyl 4-nitrobenzoate
CID 15316615
[(1R,3R)-1,2,2,3-tetramethylcyclopentyl]methyl 4-nitrobenzoate
CID 7054211
(4-nitrophenyl)methyl 4-phenylbenzoate
CID 2418222
acetyloxymethyl 4-nitrobenzoate
CID 141015778
cyclopent-3-en-1-ylmethyl 4-nitrobenzoate
CID 67395687
guanidine;(4-nitrophenyl) benzoate
CID 68771606
[(1S,2S,3S)-2-benzyl-2-[(4-nitrobenzoyl)oxymethyl]-3-(trifluoromethyl)cyclopropyl]methyl 4-nitrobenzoate
CID 139091983
2-cyanoethyl 4-nitrobenzoate
CID 71397538
2-oxobutyl 4-nitrobenzoate
CID 121296257

Frequently Asked Questions

What is the IUPAC name of [(2S,16S)-1-pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaenyl]methyl 4-nitrobenzoate?
The IUPAC name of [(2S,16S)-1-pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaenyl]methyl 4-nitrobenzoate (CID 98633911) is [(2S,16S)-1-pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaenyl]methyl 4-nitrobenzoate.
What is the SMILES notation for [(2S,16S)-1-pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaenyl]methyl 4-nitrobenzoate?
The canonical SMILES for [(2S,16S)-1-pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaenyl]methyl 4-nitrobenzoate is O=C(OCC12C3c4ccccc4[C@@H]1[C@H]2c1ccccc13)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(2S,16S)-1-pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaenyl]methyl 4-nitrobenzoate?
The InChIKey is PUCXQQXPKBPWFS-VCUAKTQDSA-N. The full InChI is InChI=1S/C24H17NO4/c26-23(14-9-11-15(12-10-14)25(27)28)29-13-24-20-16-5-1-3-7-18(16)21(24)22(24)19-8-4-2-6-17(19)20/h1-12,20-22H,13H2/t20?,21-,22-,24?/m1/s1.
What are the key properties of [(2S,16S)-1-pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaenyl]methyl 4-nitrobenzoate?
[(2S,16S)-1-pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaenyl]methyl 4-nitrobenzoate has a molecular weight of 383.40 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,16S)-1-pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaenyl]methyl 4-nitrobenzoate is sourced from PubChem (CID 98633911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).