2-[4,8-dimethyl-7-[(3-nitrophenyl)methoxy]-2-oxochromen-3-yl]acetic acid

C20H17NO7 — CID 153356316

IUPAC2-[4,8-dimethyl-7-[(3-nitrophenyl)methoxy]-2-oxochromen-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3cccc([N+](=O)[O-])c3)ccc12
InChIInChI=1S/C20H17NO7/c1-11-15-6-7-17(27-10-13-4-3-5-14(8-13)21(25)26)12(2)19(15)28-20(24)16(11)9-18(22)23/h3-8H,9-10H2,1-2H3,(H,22,23)
InChIKeyFXVXNIHWINSHOT-UHFFFAOYSA-N
MW383.36 g/mol
LogP3.52
Rot. Bonds6

About 2-[4,8-dimethyl-7-[(3-nitrophenyl)methoxy]-2-oxochromen-3-yl]acetic acid

2-[4,8-dimethyl-7-[(3-nitrophenyl)methoxy]-2-oxochromen-3-yl]acetic acid (PubChem CID 153356316) has the molecular formula C20H17NO7 and a molecular weight of 383.36 g/mol. Its IUPAC name is 2-[4,8-dimethyl-7-[(3-nitrophenyl)methoxy]-2-oxochromen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4,8-dimethyl-7-[(3-nitrophenyl)methoxy]-2-oxochromen-3-yl]acetic acid
PubChem CID153356316
Molecular FormulaC20H17NO7
Molecular Weight383.36 g/mol
Exact Mass383.10
IUPAC Name2-[4,8-dimethyl-7-[(3-nitrophenyl)methoxy]-2-oxochromen-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3cccc([N+](=O)[O-])c3)ccc12
InChIInChI=1S/C20H17NO7/c1-11-15-6-7-17(27-10-13-4-3-5-14(8-13)21(25)26)12(2)19(15)28-20(24)16(11)9-18(22)23/h3-8H,9-10H2,1-2H3,(H,22,23)
InChIKeyFXVXNIHWINSHOT-UHFFFAOYSA-N
XLogP3.52
TPSA119.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[4,8-dimethyl-7-[(3-nitrophenyl)methoxy]-2-oxochromen-3-yl]acetic acid?
The IUPAC name of 2-[4,8-dimethyl-7-[(3-nitrophenyl)methoxy]-2-oxochromen-3-yl]acetic acid (CID 153356316) is 2-[4,8-dimethyl-7-[(3-nitrophenyl)methoxy]-2-oxochromen-3-yl]acetic acid.
What is the SMILES notation for 2-[4,8-dimethyl-7-[(3-nitrophenyl)methoxy]-2-oxochromen-3-yl]acetic acid?
The canonical SMILES for 2-[4,8-dimethyl-7-[(3-nitrophenyl)methoxy]-2-oxochromen-3-yl]acetic acid is Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3cccc([N+](=O)[O-])c3)ccc12.
What is the InChIKey of 2-[4,8-dimethyl-7-[(3-nitrophenyl)methoxy]-2-oxochromen-3-yl]acetic acid?
The InChIKey is FXVXNIHWINSHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO7/c1-11-15-6-7-17(27-10-13-4-3-5-14(8-13)21(25)26)12(2)19(15)28-20(24)16(11)9-18(22)23/h3-8H,9-10H2,1-2H3,(H,22,23).
What are the key properties of 2-[4,8-dimethyl-7-[(3-nitrophenyl)methoxy]-2-oxochromen-3-yl]acetic acid?
2-[4,8-dimethyl-7-[(3-nitrophenyl)methoxy]-2-oxochromen-3-yl]acetic acid has a molecular weight of 383.36 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,8-dimethyl-7-[(3-nitrophenyl)methoxy]-2-oxochromen-3-yl]acetic acid is sourced from PubChem (CID 153356316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).