CID 58350945

C20H21NO4 — CID 58350945

IUPAC—
SMILES[CH]C1=CC(C)(C)N(CCCC(=O)O)c2cc3oc(=O)cc(C)c3cc21
InChIInChI=1S/C20H21NO4/c1-12-8-19(24)25-17-10-16-14(9-15(12)17)13(2)11-20(3,4)21(16)7-5-6-18(22)23/h2,8-11H,5-7H2,1,3-4H3,(H,22,23)
InChIKeyCFDSOVRDSBVCCW-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.66
Rot. Bonds4

About CID 58350945

CID 58350945 (PubChem CID 58350945) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol.

Molecular Properties

Compound NameCID 58350945
PubChem CID58350945
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name—
SMILES[CH]C1=CC(C)(C)N(CCCC(=O)O)c2cc3oc(=O)cc(C)c3cc21
InChIInChI=1S/C20H21NO4/c1-12-8-19(24)25-17-10-16-14(9-15(12)17)13(2)11-20(3,4)21(16)7-5-6-18(22)23/h2,8-11H,5-7H2,1,3-4H3,(H,22,23)
InChIKeyCFDSOVRDSBVCCW-UHFFFAOYSA-N
XLogP3.66
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

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azanide;butanedioic acid;dichloroplatinum(2+);(4-methyl-2-oxochromen-7-yl)carbamic acid
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4-methyl-7-pent-4-ynoylchromen-2-one
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tert-butyl 4-(6,8,8-trimethyl-2-oxo-3-pyridin-4-ylpyrano[3,2-g]quinolin-9-yl)butanoate
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Frequently Asked Questions

What is the IUPAC name of CID 58350945?
The IUPAC name of CID 58350945 (CID 58350945) is not available.
What is the SMILES notation for CID 58350945?
The canonical SMILES for CID 58350945 is [CH]C1=CC(C)(C)N(CCCC(=O)O)c2cc3oc(=O)cc(C)c3cc21.
What is the InChIKey of CID 58350945?
The InChIKey is CFDSOVRDSBVCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-12-8-19(24)25-17-10-16-14(9-15(12)17)13(2)11-20(3,4)21(16)7-5-6-18(22)23/h2,8-11H,5-7H2,1,3-4H3,(H,22,23).
What are the key properties of CID 58350945?
CID 58350945 has a molecular weight of 339.39 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58350945 is sourced from PubChem (CID 58350945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).