(4-nitrophenyl) 2,2-dimethyl-7-(2-methylpropyl)-5-phenylmethoxy-3,4-dihydrochromene-4-carboxylate

C29H31NO6 — CID 13364581

IUPAC(4-nitrophenyl) 2,2-dimethyl-7-(2-methylpropyl)-5-phenylmethoxy-3,4-dihydrochromene-4-carboxylate
SMILESCC(C)Cc1cc(OCc2ccccc2)c2c(c1)OC(C)(C)CC2C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H31NO6/c1-19(2)14-21-15-25(34-18-20-8-6-5-7-9-20)27-24(17-29(3,4)36-26(27)16-21)28(31)35-23-12-10-22(11-13-23)30(32)33/h5-13,15-16,19,24H,14,17-18H2,1-4H3
InChIKeyONHQVVSKBHKJSJ-UHFFFAOYSA-N
MW489.57 g/mol
LogP6.62
Rot. Bonds8

About (4-nitrophenyl) 2,2-dimethyl-7-(2-methylpropyl)-5-phenylmethoxy-3,4-dihydrochromene-4-carboxylate

(4-nitrophenyl) 2,2-dimethyl-7-(2-methylpropyl)-5-phenylmethoxy-3,4-dihydrochromene-4-carboxylate (PubChem CID 13364581) has the molecular formula C29H31NO6 and a molecular weight of 489.57 g/mol. Its IUPAC name is (4-nitrophenyl) 2,2-dimethyl-7-(2-methylpropyl)-5-phenylmethoxy-3,4-dihydrochromene-4-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 2,2-dimethyl-7-(2-methylpropyl)-5-phenylmethoxy-3,4-dihydrochromene-4-carboxylate
PubChem CID13364581
Molecular FormulaC29H31NO6
Molecular Weight489.57 g/mol
Exact Mass489.22
IUPAC Name(4-nitrophenyl) 2,2-dimethyl-7-(2-methylpropyl)-5-phenylmethoxy-3,4-dihydrochromene-4-carboxylate
SMILESCC(C)Cc1cc(OCc2ccccc2)c2c(c1)OC(C)(C)CC2C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H31NO6/c1-19(2)14-21-15-25(34-18-20-8-6-5-7-9-20)27-24(17-29(3,4)36-26(27)16-21)28(31)35-23-12-10-22(11-13-23)30(32)33/h5-13,15-16,19,24H,14,17-18H2,1-4H3
InChIKeyONHQVVSKBHKJSJ-UHFFFAOYSA-N
XLogP6.62
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.57
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-nitrophenyl) 2,2-dimethyl-7-(2-methylpropyl)-5-phenylmethoxy-3,4-dihydrochromene-4-carboxylate?
The IUPAC name of (4-nitrophenyl) 2,2-dimethyl-7-(2-methylpropyl)-5-phenylmethoxy-3,4-dihydrochromene-4-carboxylate (CID 13364581) is (4-nitrophenyl) 2,2-dimethyl-7-(2-methylpropyl)-5-phenylmethoxy-3,4-dihydrochromene-4-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 2,2-dimethyl-7-(2-methylpropyl)-5-phenylmethoxy-3,4-dihydrochromene-4-carboxylate?
The canonical SMILES for (4-nitrophenyl) 2,2-dimethyl-7-(2-methylpropyl)-5-phenylmethoxy-3,4-dihydrochromene-4-carboxylate is CC(C)Cc1cc(OCc2ccccc2)c2c(c1)OC(C)(C)CC2C(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) 2,2-dimethyl-7-(2-methylpropyl)-5-phenylmethoxy-3,4-dihydrochromene-4-carboxylate?
The InChIKey is ONHQVVSKBHKJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO6/c1-19(2)14-21-15-25(34-18-20-8-6-5-7-9-20)27-24(17-29(3,4)36-26(27)16-21)28(31)35-23-12-10-22(11-13-23)30(32)33/h5-13,15-16,19,24H,14,17-18H2,1-4H3.
What are the key properties of (4-nitrophenyl) 2,2-dimethyl-7-(2-methylpropyl)-5-phenylmethoxy-3,4-dihydrochromene-4-carboxylate?
(4-nitrophenyl) 2,2-dimethyl-7-(2-methylpropyl)-5-phenylmethoxy-3,4-dihydrochromene-4-carboxylate has a molecular weight of 489.57 g/mol, XLogP of 6.62, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 2,2-dimethyl-7-(2-methylpropyl)-5-phenylmethoxy-3,4-dihydrochromene-4-carboxylate is sourced from PubChem (CID 13364581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).