6-[(3,5-dinitrophenyl)methoxy]-9-(2-methylbenzoyl)xanthen-3-one

C28H18N2O8 — CID 87840853

IUPAC6-[(3,5-dinitrophenyl)methoxy]-9-(2-methylbenzoyl)xanthen-3-one
SMILESCc1ccccc1C(=O)c1c2ccc(=O)cc-2oc2cc(OCc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)ccc12
InChIInChI=1S/C28H18N2O8/c1-16-4-2-3-5-22(16)28(32)27-23-8-6-20(31)13-25(23)38-26-14-21(7-9-24(26)27)37-15-17-10-18(29(33)34)12-19(11-17)30(35)36/h2-14H,15H2,1H3
InChIKeyPWKJXCHECVWBNN-UHFFFAOYSA-N
MW510.46 g/mol
LogP5.83
Rot. Bonds7

About 6-[(3,5-dinitrophenyl)methoxy]-9-(2-methylbenzoyl)xanthen-3-one

6-[(3,5-dinitrophenyl)methoxy]-9-(2-methylbenzoyl)xanthen-3-one (PubChem CID 87840853) has the molecular formula C28H18N2O8 and a molecular weight of 510.46 g/mol. Its IUPAC name is 6-[(3,5-dinitrophenyl)methoxy]-9-(2-methylbenzoyl)xanthen-3-one.

Molecular Properties

Compound Name6-[(3,5-dinitrophenyl)methoxy]-9-(2-methylbenzoyl)xanthen-3-one
PubChem CID87840853
Molecular FormulaC28H18N2O8
Molecular Weight510.46 g/mol
Exact Mass510.11
IUPAC Name6-[(3,5-dinitrophenyl)methoxy]-9-(2-methylbenzoyl)xanthen-3-one
SMILESCc1ccccc1C(=O)c1c2ccc(=O)cc-2oc2cc(OCc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)ccc12
InChIInChI=1S/C28H18N2O8/c1-16-4-2-3-5-22(16)28(32)27-23-8-6-20(31)13-25(23)38-26-14-21(7-9-24(26)27)37-15-17-10-18(29(33)34)12-19(11-17)30(35)36/h2-14H,15H2,1H3
InChIKeyPWKJXCHECVWBNN-UHFFFAOYSA-N
XLogP5.83
TPSA142.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.46
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(3,5-dinitrophenyl)methoxy]-9-(2-methylbenzoyl)xanthen-3-one?
The IUPAC name of 6-[(3,5-dinitrophenyl)methoxy]-9-(2-methylbenzoyl)xanthen-3-one (CID 87840853) is 6-[(3,5-dinitrophenyl)methoxy]-9-(2-methylbenzoyl)xanthen-3-one.
What is the SMILES notation for 6-[(3,5-dinitrophenyl)methoxy]-9-(2-methylbenzoyl)xanthen-3-one?
The canonical SMILES for 6-[(3,5-dinitrophenyl)methoxy]-9-(2-methylbenzoyl)xanthen-3-one is Cc1ccccc1C(=O)c1c2ccc(=O)cc-2oc2cc(OCc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)ccc12.
What is the InChIKey of 6-[(3,5-dinitrophenyl)methoxy]-9-(2-methylbenzoyl)xanthen-3-one?
The InChIKey is PWKJXCHECVWBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N2O8/c1-16-4-2-3-5-22(16)28(32)27-23-8-6-20(31)13-25(23)38-26-14-21(7-9-24(26)27)37-15-17-10-18(29(33)34)12-19(11-17)30(35)36/h2-14H,15H2,1H3.
What are the key properties of 6-[(3,5-dinitrophenyl)methoxy]-9-(2-methylbenzoyl)xanthen-3-one?
6-[(3,5-dinitrophenyl)methoxy]-9-(2-methylbenzoyl)xanthen-3-one has a molecular weight of 510.46 g/mol, XLogP of 5.83, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,5-dinitrophenyl)methoxy]-9-(2-methylbenzoyl)xanthen-3-one is sourced from PubChem (CID 87840853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).