(4aR)-4a-benzyl-7-(4-nitrophenoxy)-3,4,9,10-tetrahydrophenanthren-2-one

C27H23NO4 — CID 68581265

IUPAC(4aR)-4a-benzyl-7-(4-nitrophenoxy)-3,4,9,10-tetrahydrophenanthren-2-one
SMILESO=C1C=C2CCc3cc(Oc4ccc([N+](=O)[O-])cc4)ccc3[C@@]2(Cc2ccccc2)CC1
InChIInChI=1S/C27H23NO4/c29-23-14-15-27(18-19-4-2-1-3-5-19)21(17-23)7-6-20-16-25(12-13-26(20)27)32-24-10-8-22(9-11-24)28(30)31/h1-5,8-13,16-17H,6-7,14-15,18H2/t27-/m1/s1
InChIKeyZGLINRRAGQLKNB-HHHXNRCGSA-N
MW425.48 g/mol
LogP6.10
Rot. Bonds5

About (4aR)-4a-benzyl-7-(4-nitrophenoxy)-3,4,9,10-tetrahydrophenanthren-2-one

(4aR)-4a-benzyl-7-(4-nitrophenoxy)-3,4,9,10-tetrahydrophenanthren-2-one (PubChem CID 68581265) has the molecular formula C27H23NO4 and a molecular weight of 425.48 g/mol. Its IUPAC name is (4aR)-4a-benzyl-7-(4-nitrophenoxy)-3,4,9,10-tetrahydrophenanthren-2-one.

Molecular Properties

Compound Name(4aR)-4a-benzyl-7-(4-nitrophenoxy)-3,4,9,10-tetrahydrophenanthren-2-one
PubChem CID68581265
Molecular FormulaC27H23NO4
Molecular Weight425.48 g/mol
Exact Mass425.16
IUPAC Name(4aR)-4a-benzyl-7-(4-nitrophenoxy)-3,4,9,10-tetrahydrophenanthren-2-one
SMILESO=C1C=C2CCc3cc(Oc4ccc([N+](=O)[O-])cc4)ccc3[C@@]2(Cc2ccccc2)CC1
InChIInChI=1S/C27H23NO4/c29-23-14-15-27(18-19-4-2-1-3-5-19)21(17-23)7-6-20-16-25(12-13-26(20)27)32-24-10-8-22(9-11-24)28(30)31/h1-5,8-13,16-17H,6-7,14-15,18H2/t27-/m1/s1
InChIKeyZGLINRRAGQLKNB-HHHXNRCGSA-N
XLogP6.10
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.48
LogP ≤ 56.10
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

(4aS)-4a-benzyl-7-methoxy-3,4,9,10-tetrahydrophenanthren-2-one
CID 11726899
5-benzyl-2-methoxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-one;2-benzyl-13-methoxytricyclo[9.4.0.02,7]pentadeca-1(11),6,12,14-tetraen-5-one
CID 157194306
(4aR)-7-methoxy-4a-prop-2-enyl-3,4,9,10-tetrahydrophenanthren-2-one
CID 68835490
1-ethyl-3-(4-nitrophenoxy)benzene
CID 22968899
2-(4-nitrophenoxy)cyclohepta-2,4,6-trien-1-one
CID 71333814
1,1-dimethoxy-6-(4-nitrophenyl)-3,4-dihydronaphthalen-2-one
CID 89239940
[1-[(4-nitrophenyl)methyl]-2,3-dihydroinden-1-yl]methanamine
CID 65408670
1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]ethyl]benzene
CID 139816663
1-[(4-nitrophenyl)methyl]-2,3-dihydroinden-1-amine
CID 65406090
[3-(4-nitrophenoxy)phenyl]methyl benzoate
CID 126177903
benzyl 3-(4-nitrophenoxy)benzoate
CID 957442
isothiocyanic acid;1-nitro-4-phenoxybenzene
CID 87949800

Frequently Asked Questions

What is the IUPAC name of (4aR)-4a-benzyl-7-(4-nitrophenoxy)-3,4,9,10-tetrahydrophenanthren-2-one?
The IUPAC name of (4aR)-4a-benzyl-7-(4-nitrophenoxy)-3,4,9,10-tetrahydrophenanthren-2-one (CID 68581265) is (4aR)-4a-benzyl-7-(4-nitrophenoxy)-3,4,9,10-tetrahydrophenanthren-2-one.
What is the SMILES notation for (4aR)-4a-benzyl-7-(4-nitrophenoxy)-3,4,9,10-tetrahydrophenanthren-2-one?
The canonical SMILES for (4aR)-4a-benzyl-7-(4-nitrophenoxy)-3,4,9,10-tetrahydrophenanthren-2-one is O=C1C=C2CCc3cc(Oc4ccc([N+](=O)[O-])cc4)ccc3[C@@]2(Cc2ccccc2)CC1.
What is the InChIKey of (4aR)-4a-benzyl-7-(4-nitrophenoxy)-3,4,9,10-tetrahydrophenanthren-2-one?
The InChIKey is ZGLINRRAGQLKNB-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H23NO4/c29-23-14-15-27(18-19-4-2-1-3-5-19)21(17-23)7-6-20-16-25(12-13-26(20)27)32-24-10-8-22(9-11-24)28(30)31/h1-5,8-13,16-17H,6-7,14-15,18H2/t27-/m1/s1.
What are the key properties of (4aR)-4a-benzyl-7-(4-nitrophenoxy)-3,4,9,10-tetrahydrophenanthren-2-one?
(4aR)-4a-benzyl-7-(4-nitrophenoxy)-3,4,9,10-tetrahydrophenanthren-2-one has a molecular weight of 425.48 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-4a-benzyl-7-(4-nitrophenoxy)-3,4,9,10-tetrahydrophenanthren-2-one is sourced from PubChem (CID 68581265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).