2-ethyl-7-[3-(4-phenoxyphenoxy)propoxy]-3,4-dihydrochromene-2-carboxylic acid

C27H28O6 — CID 10225731

IUPAC2-ethyl-7-[3-(4-phenoxyphenoxy)propoxy]-3,4-dihydrochromene-2-carboxylic acid
SMILESCCC1(C(=O)O)CCc2ccc(OCCCOc3ccc(Oc4ccccc4)cc3)cc2O1
InChIInChI=1S/C27H28O6/c1-2-27(26(28)29)16-15-20-9-10-24(19-25(20)33-27)31-18-6-17-30-21-11-13-23(14-12-21)32-22-7-4-3-5-8-22/h3-5,7-14,19H,2,6,15-18H2,1H3,(H,28,29)
InChIKeyHSKSXVIDFRFRQN-UHFFFAOYSA-N
MW448.52 g/mol
LogP5.89
Rot. Bonds10

About 2-ethyl-7-[3-(4-phenoxyphenoxy)propoxy]-3,4-dihydrochromene-2-carboxylic acid

2-ethyl-7-[3-(4-phenoxyphenoxy)propoxy]-3,4-dihydrochromene-2-carboxylic acid (PubChem CID 10225731) has the molecular formula C27H28O6 and a molecular weight of 448.52 g/mol. Its IUPAC name is 2-ethyl-7-[3-(4-phenoxyphenoxy)propoxy]-3,4-dihydrochromene-2-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-7-[3-(4-phenoxyphenoxy)propoxy]-3,4-dihydrochromene-2-carboxylic acid
PubChem CID10225731
Molecular FormulaC27H28O6
Molecular Weight448.52 g/mol
Exact Mass448.19
IUPAC Name2-ethyl-7-[3-(4-phenoxyphenoxy)propoxy]-3,4-dihydrochromene-2-carboxylic acid
SMILESCCC1(C(=O)O)CCc2ccc(OCCCOc3ccc(Oc4ccccc4)cc3)cc2O1
InChIInChI=1S/C27H28O6/c1-2-27(26(28)29)16-15-20-9-10-24(19-25(20)33-27)31-18-6-17-30-21-11-13-23(14-12-21)32-22-7-4-3-5-8-22/h3-5,7-14,19H,2,6,15-18H2,1H3,(H,28,29)
InChIKeyHSKSXVIDFRFRQN-UHFFFAOYSA-N
XLogP5.89
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-[3-(4-phenoxyphenoxy)propoxy]-3,4-dihydrochromene-2-carboxylic acid?
The IUPAC name of 2-ethyl-7-[3-(4-phenoxyphenoxy)propoxy]-3,4-dihydrochromene-2-carboxylic acid (CID 10225731) is 2-ethyl-7-[3-(4-phenoxyphenoxy)propoxy]-3,4-dihydrochromene-2-carboxylic acid.
What is the SMILES notation for 2-ethyl-7-[3-(4-phenoxyphenoxy)propoxy]-3,4-dihydrochromene-2-carboxylic acid?
The canonical SMILES for 2-ethyl-7-[3-(4-phenoxyphenoxy)propoxy]-3,4-dihydrochromene-2-carboxylic acid is CCC1(C(=O)O)CCc2ccc(OCCCOc3ccc(Oc4ccccc4)cc3)cc2O1.
What is the InChIKey of 2-ethyl-7-[3-(4-phenoxyphenoxy)propoxy]-3,4-dihydrochromene-2-carboxylic acid?
The InChIKey is HSKSXVIDFRFRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O6/c1-2-27(26(28)29)16-15-20-9-10-24(19-25(20)33-27)31-18-6-17-30-21-11-13-23(14-12-21)32-22-7-4-3-5-8-22/h3-5,7-14,19H,2,6,15-18H2,1H3,(H,28,29).
What are the key properties of 2-ethyl-7-[3-(4-phenoxyphenoxy)propoxy]-3,4-dihydrochromene-2-carboxylic acid?
2-ethyl-7-[3-(4-phenoxyphenoxy)propoxy]-3,4-dihydrochromene-2-carboxylic acid has a molecular weight of 448.52 g/mol, XLogP of 5.89, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-[3-(4-phenoxyphenoxy)propoxy]-3,4-dihydrochromene-2-carboxylic acid is sourced from PubChem (CID 10225731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).