3-[(4-nitrophenyl)methoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

C20H17NO5 — CID 997475

IUPAC3-[(4-nitrophenyl)methoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESO=c1oc2cc(OCc3ccc([N+](=O)[O-])cc3)ccc2c2c1CCCC2
InChIInChI=1S/C20H17NO5/c22-20-18-4-2-1-3-16(18)17-10-9-15(11-19(17)26-20)25-12-13-5-7-14(8-6-13)21(23)24/h5-11H,1-4,12H2
InChIKeyAGYDNJPPEFCTLE-UHFFFAOYSA-N
MW351.36 g/mol
LogP4.16
Rot. Bonds4

About 3-[(4-nitrophenyl)methoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

3-[(4-nitrophenyl)methoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (PubChem CID 997475) has the molecular formula C20H17NO5 and a molecular weight of 351.36 g/mol. Its IUPAC name is 3-[(4-nitrophenyl)methoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.

Molecular Properties

Compound Name3-[(4-nitrophenyl)methoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
PubChem CID997475
Molecular FormulaC20H17NO5
Molecular Weight351.36 g/mol
Exact Mass351.11
IUPAC Name3-[(4-nitrophenyl)methoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESO=c1oc2cc(OCc3ccc([N+](=O)[O-])cc3)ccc2c2c1CCCC2
InChIInChI=1S/C20H17NO5/c22-20-18-4-2-1-3-16(18)17-10-9-15(11-19(17)26-20)25-12-13-5-7-14(8-6-13)21(23)24/h5-11H,1-4,12H2
InChIKeyAGYDNJPPEFCTLE-UHFFFAOYSA-N
XLogP4.16
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-nitrophenyl)methoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The IUPAC name of 3-[(4-nitrophenyl)methoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (CID 997475) is 3-[(4-nitrophenyl)methoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.
What is the SMILES notation for 3-[(4-nitrophenyl)methoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The canonical SMILES for 3-[(4-nitrophenyl)methoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is O=c1oc2cc(OCc3ccc([N+](=O)[O-])cc3)ccc2c2c1CCCC2.
What is the InChIKey of 3-[(4-nitrophenyl)methoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The InChIKey is AGYDNJPPEFCTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO5/c22-20-18-4-2-1-3-16(18)17-10-9-15(11-19(17)26-20)25-12-13-5-7-14(8-6-13)21(23)24/h5-11H,1-4,12H2.
What are the key properties of 3-[(4-nitrophenyl)methoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
3-[(4-nitrophenyl)methoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one has a molecular weight of 351.36 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-nitrophenyl)methoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is sourced from PubChem (CID 997475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).