propan-2-yl 6-[4-(3-fluoro-4-prop-1-ynylphenyl)benzoyl]oxynaphthalene-2-carboxylate

C30H23FO4 — CID 20645874

IUPACpropan-2-yl 6-[4-(3-fluoro-4-prop-1-ynylphenyl)benzoyl]oxynaphthalene-2-carboxylate
SMILESCC#Cc1ccc(-c2ccc(C(=O)Oc3ccc4cc(C(=O)OC(C)C)ccc4c3)cc2)cc1F
InChIInChI=1S/C30H23FO4/c1-4-5-21-8-11-25(18-28(21)31)20-6-9-22(10-7-20)29(32)35-27-15-14-23-16-26(13-12-24(23)17-27)30(33)34-19(2)3/h6-19H,1-3H3
InChIKeyDEGALVCOOYBBDU-UHFFFAOYSA-N
MW466.51 g/mol
LogP6.80
Rot. Bonds5

About propan-2-yl 6-[4-(3-fluoro-4-prop-1-ynylphenyl)benzoyl]oxynaphthalene-2-carboxylate

propan-2-yl 6-[4-(3-fluoro-4-prop-1-ynylphenyl)benzoyl]oxynaphthalene-2-carboxylate (PubChem CID 20645874) has the molecular formula C30H23FO4 and a molecular weight of 466.51 g/mol. Its IUPAC name is propan-2-yl 6-[4-(3-fluoro-4-prop-1-ynylphenyl)benzoyl]oxynaphthalene-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-[4-(3-fluoro-4-prop-1-ynylphenyl)benzoyl]oxynaphthalene-2-carboxylate
PubChem CID20645874
Molecular FormulaC30H23FO4
Molecular Weight466.51 g/mol
Exact Mass466.16
IUPAC Namepropan-2-yl 6-[4-(3-fluoro-4-prop-1-ynylphenyl)benzoyl]oxynaphthalene-2-carboxylate
SMILESCC#Cc1ccc(-c2ccc(C(=O)Oc3ccc4cc(C(=O)OC(C)C)ccc4c3)cc2)cc1F
InChIInChI=1S/C30H23FO4/c1-4-5-21-8-11-25(18-28(21)31)20-6-9-22(10-7-20)29(32)35-27-15-14-23-16-26(13-12-24(23)17-27)30(33)34-19(2)3/h6-19H,1-3H3
InChIKeyDEGALVCOOYBBDU-UHFFFAOYSA-N
XLogP6.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.51
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze propan-2-yl 6-[4-(3-fluoro-4-prop-1-ynylphenyl)benzoyl]oxynaphthalene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl 2-fluoro-4-[4-(4-methylphenyl)benzoyl]oxybenzoate
CID 54299052
[4-(4-propan-2-yloxyphenoxy)carbonylphenyl] 6-prop-1-ynylnaphthalene-2-carboxylate
CID 20645837
propan-2-yl 3-(4-propan-2-yloxybenzoyl)oxybenzoate
CID 17162418
(4-prop-2-enoyloxyphenyl) 4-(6-prop-2-enoyloxynaphthalen-2-yl)benzoate
CID 118282452
[3,5-di(propan-2-yl)phenyl] 6-[3,5-bis(6-propan-2-yloxycarbonylnaphthalene-2-carbonyl)benzoyl]naphthalene-2-carboxylate
CID 176610555
1-O-methyl 4-O-[4-(4-propan-2-yloxycarbonylbenzoyl)oxyphenyl] benzene-1,4-dicarboxylate
CID 142623829
dipropan-2-yl 2-fluorobenzene-1,4-dicarboxylate
CID 141177939
propan-2-yl 4-benzoyloxybenzoate
CID 17160844
[(2R)-octan-2-yl] 6-[4-(4-octoxyphenyl)benzoyl]oxynaphthalene-2-carboxylate
CID 101172480
magnesium;dipropan-2-yl benzene-1,4-dicarboxylate;hydride
CID 174514429
(4-propan-2-yloxycarbonylphenyl) 3,5-dichlorobenzoate
CID 17160934
(4-propan-2-yloxycarbonylphenyl) 4-ethoxybenzoate
CID 17160880

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-[4-(3-fluoro-4-prop-1-ynylphenyl)benzoyl]oxynaphthalene-2-carboxylate?
The IUPAC name of propan-2-yl 6-[4-(3-fluoro-4-prop-1-ynylphenyl)benzoyl]oxynaphthalene-2-carboxylate (CID 20645874) is propan-2-yl 6-[4-(3-fluoro-4-prop-1-ynylphenyl)benzoyl]oxynaphthalene-2-carboxylate.
What is the SMILES notation for propan-2-yl 6-[4-(3-fluoro-4-prop-1-ynylphenyl)benzoyl]oxynaphthalene-2-carboxylate?
The canonical SMILES for propan-2-yl 6-[4-(3-fluoro-4-prop-1-ynylphenyl)benzoyl]oxynaphthalene-2-carboxylate is CC#Cc1ccc(-c2ccc(C(=O)Oc3ccc4cc(C(=O)OC(C)C)ccc4c3)cc2)cc1F.
What is the InChIKey of propan-2-yl 6-[4-(3-fluoro-4-prop-1-ynylphenyl)benzoyl]oxynaphthalene-2-carboxylate?
The InChIKey is DEGALVCOOYBBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23FO4/c1-4-5-21-8-11-25(18-28(21)31)20-6-9-22(10-7-20)29(32)35-27-15-14-23-16-26(13-12-24(23)17-27)30(33)34-19(2)3/h6-19H,1-3H3.
What are the key properties of propan-2-yl 6-[4-(3-fluoro-4-prop-1-ynylphenyl)benzoyl]oxynaphthalene-2-carboxylate?
propan-2-yl 6-[4-(3-fluoro-4-prop-1-ynylphenyl)benzoyl]oxynaphthalene-2-carboxylate has a molecular weight of 466.51 g/mol, XLogP of 6.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-[4-(3-fluoro-4-prop-1-ynylphenyl)benzoyl]oxynaphthalene-2-carboxylate is sourced from PubChem (CID 20645874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).