7-[3-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid

C27H32N2O6 — CID 135543808

IUPAC7-[3-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid
SMILESCCCc1c(OCCCOc2cc(O)c(-c3ccn[nH]3)cc2CC)ccc2c1OC(C(=O)O)CC2
InChIInChI=1S/C27H32N2O6/c1-3-6-19-23(9-7-18-8-10-24(27(31)32)35-26(18)19)33-13-5-14-34-25-16-22(30)20(15-17(25)4-2)21-11-12-28-29-21/h7,9,11-12,15-16,24,30H,3-6,8,10,13-14H2,1-2H3,(H,28,29)(H,31,32)
InChIKeyPIBAZYPPVCPIBO-UHFFFAOYSA-N
MW480.56 g/mol
LogP4.92
Rot. Bonds11

About 7-[3-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid

7-[3-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid (PubChem CID 135543808) has the molecular formula C27H32N2O6 and a molecular weight of 480.56 g/mol. Its IUPAC name is 7-[3-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid.

Molecular Properties

Compound Name7-[3-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid
PubChem CID135543808
Molecular FormulaC27H32N2O6
Molecular Weight480.56 g/mol
Exact Mass480.23
IUPAC Name7-[3-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid
SMILESCCCc1c(OCCCOc2cc(O)c(-c3ccn[nH]3)cc2CC)ccc2c1OC(C(=O)O)CC2
InChIInChI=1S/C27H32N2O6/c1-3-6-19-23(9-7-18-8-10-24(27(31)32)35-26(18)19)33-13-5-14-34-25-16-22(30)20(15-17(25)4-2)21-11-12-28-29-21/h7,9,11-12,15-16,24,30H,3-6,8,10,13-14H2,1-2H3,(H,28,29)(H,31,32)
InChIKeyPIBAZYPPVCPIBO-UHFFFAOYSA-N
XLogP4.92
TPSA113.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 7-[3-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid?
The IUPAC name of 7-[3-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid (CID 135543808) is 7-[3-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid.
What is the SMILES notation for 7-[3-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid?
The canonical SMILES for 7-[3-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid is CCCc1c(OCCCOc2cc(O)c(-c3ccn[nH]3)cc2CC)ccc2c1OC(C(=O)O)CC2.
What is the InChIKey of 7-[3-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid?
The InChIKey is PIBAZYPPVCPIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O6/c1-3-6-19-23(9-7-18-8-10-24(27(31)32)35-26(18)19)33-13-5-14-34-25-16-22(30)20(15-17(25)4-2)21-11-12-28-29-21/h7,9,11-12,15-16,24,30H,3-6,8,10,13-14H2,1-2H3,(H,28,29)(H,31,32).
What are the key properties of 7-[3-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid?
7-[3-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid has a molecular weight of 480.56 g/mol, XLogP of 4.92, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[2-ethyl-5-hydroxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid is sourced from PubChem (CID 135543808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).