4-phenyl-4-prop-2-enoxycarbonyl-2,3-dihydro-1H-naphthalene-1-carboxylic acid

C21H20O4 — CID 58025330

IUPAC4-phenyl-4-prop-2-enoxycarbonyl-2,3-dihydro-1H-naphthalene-1-carboxylic acid
SMILESC=CCOC(=O)C1(c2ccccc2)CCC(C(=O)O)c2ccccc21
InChIInChI=1S/C21H20O4/c1-2-14-25-20(24)21(15-8-4-3-5-9-15)13-12-17(19(22)23)16-10-6-7-11-18(16)21/h2-11,17H,1,12-14H2,(H,22,23)
InChIKeyKCUDIBIVFVPABZ-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.66
Rot. Bonds5

About 4-phenyl-4-prop-2-enoxycarbonyl-2,3-dihydro-1H-naphthalene-1-carboxylic acid

4-phenyl-4-prop-2-enoxycarbonyl-2,3-dihydro-1H-naphthalene-1-carboxylic acid (PubChem CID 58025330) has the molecular formula C21H20O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is 4-phenyl-4-prop-2-enoxycarbonyl-2,3-dihydro-1H-naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name4-phenyl-4-prop-2-enoxycarbonyl-2,3-dihydro-1H-naphthalene-1-carboxylic acid
PubChem CID58025330
Molecular FormulaC21H20O4
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC Name4-phenyl-4-prop-2-enoxycarbonyl-2,3-dihydro-1H-naphthalene-1-carboxylic acid
SMILESC=CCOC(=O)C1(c2ccccc2)CCC(C(=O)O)c2ccccc21
InChIInChI=1S/C21H20O4/c1-2-14-25-20(24)21(15-8-4-3-5-9-15)13-12-17(19(22)23)16-10-6-7-11-18(16)21/h2-11,17H,1,12-14H2,(H,22,23)
InChIKeyKCUDIBIVFVPABZ-UHFFFAOYSA-N
XLogP3.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-4-prop-2-enoxycarbonyl-2,3-dihydro-1H-naphthalene-1-carboxylic acid?
The IUPAC name of 4-phenyl-4-prop-2-enoxycarbonyl-2,3-dihydro-1H-naphthalene-1-carboxylic acid (CID 58025330) is 4-phenyl-4-prop-2-enoxycarbonyl-2,3-dihydro-1H-naphthalene-1-carboxylic acid.
What is the SMILES notation for 4-phenyl-4-prop-2-enoxycarbonyl-2,3-dihydro-1H-naphthalene-1-carboxylic acid?
The canonical SMILES for 4-phenyl-4-prop-2-enoxycarbonyl-2,3-dihydro-1H-naphthalene-1-carboxylic acid is C=CCOC(=O)C1(c2ccccc2)CCC(C(=O)O)c2ccccc21.
What is the InChIKey of 4-phenyl-4-prop-2-enoxycarbonyl-2,3-dihydro-1H-naphthalene-1-carboxylic acid?
The InChIKey is KCUDIBIVFVPABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O4/c1-2-14-25-20(24)21(15-8-4-3-5-9-15)13-12-17(19(22)23)16-10-6-7-11-18(16)21/h2-11,17H,1,12-14H2,(H,22,23).
What are the key properties of 4-phenyl-4-prop-2-enoxycarbonyl-2,3-dihydro-1H-naphthalene-1-carboxylic acid?
4-phenyl-4-prop-2-enoxycarbonyl-2,3-dihydro-1H-naphthalene-1-carboxylic acid has a molecular weight of 336.39 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-4-prop-2-enoxycarbonyl-2,3-dihydro-1H-naphthalene-1-carboxylic acid is sourced from PubChem (CID 58025330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).