4,4-dicyclohexyl-7-phenylmethoxy-1,3-benzodioxine-2-carboxylic acid

C28H34O5 — CID 72546412

IUPAC4,4-dicyclohexyl-7-phenylmethoxy-1,3-benzodioxine-2-carboxylic acid
SMILESO=C(O)C1Oc2cc(OCc3ccccc3)ccc2C(C2CCCCC2)(C2CCCCC2)O1
InChIInChI=1S/C28H34O5/c29-26(30)27-32-25-18-23(31-19-20-10-4-1-5-11-20)16-17-24(25)28(33-27,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1,4-5,10-11,16-18,21-22,27H,2-3,6-9,12-15,19H2,(H,29,30)
InChIKeyJQUBLGPIULPKCS-UHFFFAOYSA-N
MW450.58 g/mol
LogP6.44
Rot. Bonds6

About 4,4-dicyclohexyl-7-phenylmethoxy-1,3-benzodioxine-2-carboxylic acid

4,4-dicyclohexyl-7-phenylmethoxy-1,3-benzodioxine-2-carboxylic acid (PubChem CID 72546412) has the molecular formula C28H34O5 and a molecular weight of 450.58 g/mol. Its IUPAC name is 4,4-dicyclohexyl-7-phenylmethoxy-1,3-benzodioxine-2-carboxylic acid.

Molecular Properties

Compound Name4,4-dicyclohexyl-7-phenylmethoxy-1,3-benzodioxine-2-carboxylic acid
PubChem CID72546412
Molecular FormulaC28H34O5
Molecular Weight450.58 g/mol
Exact Mass450.24
IUPAC Name4,4-dicyclohexyl-7-phenylmethoxy-1,3-benzodioxine-2-carboxylic acid
SMILESO=C(O)C1Oc2cc(OCc3ccccc3)ccc2C(C2CCCCC2)(C2CCCCC2)O1
InChIInChI=1S/C28H34O5/c29-26(30)27-32-25-18-23(31-19-20-10-4-1-5-11-20)16-17-24(25)28(33-27,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1,4-5,10-11,16-18,21-22,27H,2-3,6-9,12-15,19H2,(H,29,30)
InChIKeyJQUBLGPIULPKCS-UHFFFAOYSA-N
XLogP6.44
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4,4-dicyclohexyl-7-phenylmethoxy-1,3-benzodioxin-2-yl) hydrogen carbonate
CID 130331952
methyl (2S)-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-carboxylate
CID 101035313
(2R)-2-methyl-8-phenylmethoxy-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 121271858
(3R)-6-phenylmethoxy-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 139348002
2-(bromomethyl)-7-phenylmethoxy-3,4-dihydro-2H-chromene
CID 10568614
N-[cycloheptyl-(2-fluoro-4-phenylmethoxyphenyl)methylidene]hydroxylamine
CID 86237178
2-[2,5-bis(phenylmethoxy)phenyl]acetic acid
CID 14802088
7-phenylmethoxy-3,4-dihydro-2H-chromene-2-carbaldehyde;(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)methanol
CID 159424302
CID 158046955
CID 158046955
3,3-dimethyl-2H-1-benzofuran-6-ol;3,3-dimethyl-6-phenylmethoxy-2H-1-benzofuran
CID 157225456
1-hydroxy-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 19841196
1,1,4,4-tetramethyl-6-phenylmethoxy-2,3-dihydronaphthalene
CID 91488860

Frequently Asked Questions

What is the IUPAC name of 4,4-dicyclohexyl-7-phenylmethoxy-1,3-benzodioxine-2-carboxylic acid?
The IUPAC name of 4,4-dicyclohexyl-7-phenylmethoxy-1,3-benzodioxine-2-carboxylic acid (CID 72546412) is 4,4-dicyclohexyl-7-phenylmethoxy-1,3-benzodioxine-2-carboxylic acid.
What is the SMILES notation for 4,4-dicyclohexyl-7-phenylmethoxy-1,3-benzodioxine-2-carboxylic acid?
The canonical SMILES for 4,4-dicyclohexyl-7-phenylmethoxy-1,3-benzodioxine-2-carboxylic acid is O=C(O)C1Oc2cc(OCc3ccccc3)ccc2C(C2CCCCC2)(C2CCCCC2)O1.
What is the InChIKey of 4,4-dicyclohexyl-7-phenylmethoxy-1,3-benzodioxine-2-carboxylic acid?
The InChIKey is JQUBLGPIULPKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O5/c29-26(30)27-32-25-18-23(31-19-20-10-4-1-5-11-20)16-17-24(25)28(33-27,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1,4-5,10-11,16-18,21-22,27H,2-3,6-9,12-15,19H2,(H,29,30).
What are the key properties of 4,4-dicyclohexyl-7-phenylmethoxy-1,3-benzodioxine-2-carboxylic acid?
4,4-dicyclohexyl-7-phenylmethoxy-1,3-benzodioxine-2-carboxylic acid has a molecular weight of 450.58 g/mol, XLogP of 6.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dicyclohexyl-7-phenylmethoxy-1,3-benzodioxine-2-carboxylic acid is sourced from PubChem (CID 72546412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).