methyl 2-(1,3-benzodioxol-5-yl)-4-phenyl-2H-chromene-3-carboxylate

C24H18O5 — CID 10883558

IUPACmethyl 2-(1,3-benzodioxol-5-yl)-4-phenyl-2H-chromene-3-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)c2ccccc2OC1c1ccc2c(c1)OCO2
InChIInChI=1S/C24H18O5/c1-26-24(25)22-21(15-7-3-2-4-8-15)17-9-5-6-10-18(17)29-23(22)16-11-12-19-20(13-16)28-14-27-19/h2-13,23H,14H2,1H3
InChIKeyHGBZSBHCYOVCQA-UHFFFAOYSA-N
MW386.40 g/mol
LogP4.52
Rot. Bonds3

About methyl 2-(1,3-benzodioxol-5-yl)-4-phenyl-2H-chromene-3-carboxylate

methyl 2-(1,3-benzodioxol-5-yl)-4-phenyl-2H-chromene-3-carboxylate (PubChem CID 10883558) has the molecular formula C24H18O5 and a molecular weight of 386.40 g/mol. Its IUPAC name is methyl 2-(1,3-benzodioxol-5-yl)-4-phenyl-2H-chromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1,3-benzodioxol-5-yl)-4-phenyl-2H-chromene-3-carboxylate
PubChem CID10883558
Molecular FormulaC24H18O5
Molecular Weight386.40 g/mol
Exact Mass386.12
IUPAC Namemethyl 2-(1,3-benzodioxol-5-yl)-4-phenyl-2H-chromene-3-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)c2ccccc2OC1c1ccc2c(c1)OCO2
InChIInChI=1S/C24H18O5/c1-26-24(25)22-21(15-7-3-2-4-8-15)17-9-5-6-10-18(17)29-23(22)16-11-12-19-20(13-16)28-14-27-19/h2-13,23H,14H2,1H3
InChIKeyHGBZSBHCYOVCQA-UHFFFAOYSA-N
XLogP4.52
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(1,3-benzodioxol-5-yl)-4,6-dimethyl-2H-chromene-3-carboxylate;methyl 2,4-bis(1,3-benzodioxol-5-yl)-6-methyl-2H-chromene-3-carboxylate
CID 162263627
methyl 2-(1,3-benzodioxol-5-yl)-6-ethoxy-4-(4-methoxyphenyl)-2H-chromene-3-carboxylate
CID 10885018
methyl 2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-2H-chromene-3-carboxylate;methyl 2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-3,4-dihydro-2H-chromene-3-carboxylate;methyl 2-(1,3-benzodioxol-5-yl)-4-methyl-2H-chromene-3-carboxylate
CID 91590893
2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-6-methyl-2H-chromene-3-carboxylic acid
CID 22897789
propan-2-yl (2R)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-6-propan-2-yloxy-2H-chromene-3-carboxylate
CID 101208558
2-(1,3-benzodioxol-5-yl)-6-butoxy-4-propan-2-yloxy-2H-chromene-3-carboxylic acid;methyl 2-(1,3-benzodioxol-5-yl)-6-butoxy-4-propan-2-yloxy-2H-chromene-3-carboxylate
CID 162148419
2-(1,3-benzodioxol-5-yl)-4-(4-hydroxyphenyl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid
CID 10961277
methyl 6-[2-(2-phenylphenyl)phenyl]-1,3-benzodioxole-5-carboxylate
CID 154647047
2-(1,3-benzodioxol-5-yl)-4-methoxy-6-propan-2-yloxy-2H-chromene-3-carboxylic acid
CID 10992620
methyl 2-(1,3-benzodioxol-5-yl)-4-methyl-6-propan-2-yloxy-2H-chromene-3-carboxylate;methyl 2-(1,3-benzodioxol-5-yl)-4-oxo-6-propan-2-yloxy-2,3-dihydrochromene-3-carboxylate
CID 161050989
methyl 2-(1,3-benzodioxol-5-yl)-4-decoxy-6-propan-2-yloxy-2H-chromene-3-carboxylate
CID 10885878
propan-2-yl 2-(1,3-benzodioxol-5-yl)-4-methoxy-6-propan-2-yloxy-2H-chromene-3-carboxylate
CID 11015437

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-benzodioxol-5-yl)-4-phenyl-2H-chromene-3-carboxylate?
The IUPAC name of methyl 2-(1,3-benzodioxol-5-yl)-4-phenyl-2H-chromene-3-carboxylate (CID 10883558) is methyl 2-(1,3-benzodioxol-5-yl)-4-phenyl-2H-chromene-3-carboxylate.
What is the SMILES notation for methyl 2-(1,3-benzodioxol-5-yl)-4-phenyl-2H-chromene-3-carboxylate?
The canonical SMILES for methyl 2-(1,3-benzodioxol-5-yl)-4-phenyl-2H-chromene-3-carboxylate is COC(=O)C1=C(c2ccccc2)c2ccccc2OC1c1ccc2c(c1)OCO2.
What is the InChIKey of methyl 2-(1,3-benzodioxol-5-yl)-4-phenyl-2H-chromene-3-carboxylate?
The InChIKey is HGBZSBHCYOVCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18O5/c1-26-24(25)22-21(15-7-3-2-4-8-15)17-9-5-6-10-18(17)29-23(22)16-11-12-19-20(13-16)28-14-27-19/h2-13,23H,14H2,1H3.
What are the key properties of methyl 2-(1,3-benzodioxol-5-yl)-4-phenyl-2H-chromene-3-carboxylate?
methyl 2-(1,3-benzodioxol-5-yl)-4-phenyl-2H-chromene-3-carboxylate has a molecular weight of 386.40 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-benzodioxol-5-yl)-4-phenyl-2H-chromene-3-carboxylate is sourced from PubChem (CID 10883558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).