[(4aS)-3-phenyl-2,4a-dihydro-1H-fluoren-4-yl] 4-nitrobenzoate;ethoxyethane

C30H29NO5 — CID 139122093

IUPAC[(4aS)-3-phenyl-2,4a-dihydro-1H-fluoren-4-yl] 4-nitrobenzoate;ethoxyethane
SMILESCCOCC.O=C(OC1=C(c2ccccc2)CCC2=Cc3ccccc3[C@H]21)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H19NO4.C4H10O/c28-26(18-10-13-21(14-11-18)27(29)30)31-25-23(17-6-2-1-3-7-17)15-12-20-16-19-8-4-5-9-22(19)24(20)25;1-3-5-4-2/h1-11,13-14,16,24H,12,15H2;3-4H2,1-2H3/t24-;/m0./s1
InChIKeyZZHVCTYOCSZUIW-JIDHJSLPSA-N
MW483.56 g/mol
LogP7.18
Rot. Bonds6

About [(4aS)-3-phenyl-2,4a-dihydro-1H-fluoren-4-yl] 4-nitrobenzoate;ethoxyethane

[(4aS)-3-phenyl-2,4a-dihydro-1H-fluoren-4-yl] 4-nitrobenzoate;ethoxyethane (PubChem CID 139122093) has the molecular formula C30H29NO5 and a molecular weight of 483.56 g/mol. Its IUPAC name is [(4aS)-3-phenyl-2,4a-dihydro-1H-fluoren-4-yl] 4-nitrobenzoate;ethoxyethane.

Molecular Properties

Compound Name[(4aS)-3-phenyl-2,4a-dihydro-1H-fluoren-4-yl] 4-nitrobenzoate;ethoxyethane
PubChem CID139122093
Molecular FormulaC30H29NO5
Molecular Weight483.56 g/mol
Exact Mass483.20
IUPAC Name[(4aS)-3-phenyl-2,4a-dihydro-1H-fluoren-4-yl] 4-nitrobenzoate;ethoxyethane
SMILESCCOCC.O=C(OC1=C(c2ccccc2)CCC2=Cc3ccccc3[C@H]21)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H19NO4.C4H10O/c28-26(18-10-13-21(14-11-18)27(29)30)31-25-23(17-6-2-1-3-7-17)15-12-20-16-19-8-4-5-9-22(19)24(20)25;1-3-5-4-2/h1-11,13-14,16,24H,12,15H2;3-4H2,1-2H3/t24-;/m0./s1
InChIKeyZZHVCTYOCSZUIW-JIDHJSLPSA-N
XLogP7.18
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.56
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(4-nitrophenyl) 4-phenylbenzoate
CID 788881
(4-nitrophenyl)methyl 4-phenylbenzoate
CID 2418222
(17-phenyl-16-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,16,20-nonaenyl) benzoate
CID 135067280
[2-phenyl-5-[(1S,6R)-7-phenyl-7-bicyclo[4.1.0]heptanyl]cyclohexa-1,5-dien-1-yl] 4-nitrobenzoate
CID 139122095
propyl 2-(4-nitrobenzoyl)oxybenzoate
CID 2170906
(4-nitrophenyl) 4-ethoxycarbonyloxybenzoate
CID 139788596
[2-phenyl-5-[(2S,4S,5S)-4-phenyl-2,5-bis(phenylmethoxymethyl)-1,3-dioxolan-4-yl]cyclohexa-1,5-dien-1-yl] 4-nitrobenzoate
CID 135060914
guanidine;(4-nitrophenyl) benzoate
CID 68771606
[(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
ethyl 2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 12607993
ethyl 2-[(4-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxylate
CID 1182627
methyl 3-(4-nitrophenyl)-4-phenylbenzoate
CID 71664817

Frequently Asked Questions

What is the IUPAC name of [(4aS)-3-phenyl-2,4a-dihydro-1H-fluoren-4-yl] 4-nitrobenzoate;ethoxyethane?
The IUPAC name of [(4aS)-3-phenyl-2,4a-dihydro-1H-fluoren-4-yl] 4-nitrobenzoate;ethoxyethane (CID 139122093) is [(4aS)-3-phenyl-2,4a-dihydro-1H-fluoren-4-yl] 4-nitrobenzoate;ethoxyethane.
What is the SMILES notation for [(4aS)-3-phenyl-2,4a-dihydro-1H-fluoren-4-yl] 4-nitrobenzoate;ethoxyethane?
The canonical SMILES for [(4aS)-3-phenyl-2,4a-dihydro-1H-fluoren-4-yl] 4-nitrobenzoate;ethoxyethane is CCOCC.O=C(OC1=C(c2ccccc2)CCC2=Cc3ccccc3[C@H]21)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(4aS)-3-phenyl-2,4a-dihydro-1H-fluoren-4-yl] 4-nitrobenzoate;ethoxyethane?
The InChIKey is ZZHVCTYOCSZUIW-JIDHJSLPSA-N. The full InChI is InChI=1S/C26H19NO4.C4H10O/c28-26(18-10-13-21(14-11-18)27(29)30)31-25-23(17-6-2-1-3-7-17)15-12-20-16-19-8-4-5-9-22(19)24(20)25;1-3-5-4-2/h1-11,13-14,16,24H,12,15H2;3-4H2,1-2H3/t24-;/m0./s1.
What are the key properties of [(4aS)-3-phenyl-2,4a-dihydro-1H-fluoren-4-yl] 4-nitrobenzoate;ethoxyethane?
[(4aS)-3-phenyl-2,4a-dihydro-1H-fluoren-4-yl] 4-nitrobenzoate;ethoxyethane has a molecular weight of 483.56 g/mol, XLogP of 7.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS)-3-phenyl-2,4a-dihydro-1H-fluoren-4-yl] 4-nitrobenzoate;ethoxyethane is sourced from PubChem (CID 139122093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).