2-[4-(4-propylphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid

C24H22O5 — CID 20988714

IUPAC2-[4-(4-propylphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
SMILESCCCc1ccc(Oc2ccc(C3Oc4ccccc4OC3C(=O)O)cc2)cc1
InChIInChI=1S/C24H22O5/c1-2-5-16-8-12-18(13-9-16)27-19-14-10-17(11-15-19)22-23(24(25)26)29-21-7-4-3-6-20(21)28-22/h3-4,6-15,22-23H,2,5H2,1H3,(H,25,26)
InChIKeyRPWPVPONBQWLIT-UHFFFAOYSA-N
MW390.44 g/mol
LogP5.40
Rot. Bonds6

About 2-[4-(4-propylphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid

2-[4-(4-propylphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid (PubChem CID 20988714) has the molecular formula C24H22O5 and a molecular weight of 390.44 g/mol. Its IUPAC name is 2-[4-(4-propylphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-(4-propylphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
PubChem CID20988714
Molecular FormulaC24H22O5
Molecular Weight390.44 g/mol
Exact Mass390.15
IUPAC Name2-[4-(4-propylphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
SMILESCCCc1ccc(Oc2ccc(C3Oc4ccccc4OC3C(=O)O)cc2)cc1
InChIInChI=1S/C24H22O5/c1-2-5-16-8-12-18(13-9-16)27-19-14-10-17(11-15-19)22-23(24(25)26)29-21-7-4-3-6-20(21)28-22/h3-4,6-15,22-23H,2,5H2,1H3,(H,25,26)
InChIKeyRPWPVPONBQWLIT-UHFFFAOYSA-N
XLogP5.40
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.44
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(3,5-dimethylphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 20991982
2-[4-(2-phenoxyethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 22687460
2-[4-(2,3,6-trimethylphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 20988511
(2S,3S)-2-(4-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 10400920
2-[4-[(2-fluorophenyl)methoxy]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 20993194
3-[4-(4-propylphenoxy)phenyl]prop-2-enoic acid
CID 20989085
2-[3-methoxy-4-(methoxymethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 139665930
2-[2-(3-phenylpropoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 20988612
2-chloro-N-methyl-N-phenyl-2-(4-propylphenoxy)acetamide
CID 67173755
1-N,4-N-diphenyl-1-N,4-N-bis(4-propylphenyl)benzene-1,4-diamine
CID 157362668
1-(4-aminophenyl)-1-phenyl-3-[(4-propylphenoxy)methyl]urea
CID 108879522
(Z)-3-(4-phenoxyphenyl)-2-(4-propylbenzoyl)prop-2-enenitrile
CID 92955739

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-propylphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid?
The IUPAC name of 2-[4-(4-propylphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid (CID 20988714) is 2-[4-(4-propylphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid.
What is the SMILES notation for 2-[4-(4-propylphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid?
The canonical SMILES for 2-[4-(4-propylphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid is CCCc1ccc(Oc2ccc(C3Oc4ccccc4OC3C(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-(4-propylphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid?
The InChIKey is RPWPVPONBQWLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O5/c1-2-5-16-8-12-18(13-9-16)27-19-14-10-17(11-15-19)22-23(24(25)26)29-21-7-4-3-6-20(21)28-22/h3-4,6-15,22-23H,2,5H2,1H3,(H,25,26).
What are the key properties of 2-[4-(4-propylphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid?
2-[4-(4-propylphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid has a molecular weight of 390.44 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-propylphenoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid is sourced from PubChem (CID 20988714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).