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

C30H36N2O6 — CID 67870720

IUPAC7-[3-[2-(cyclopropylmethyl)-3-methoxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESCCCc1c(OCCCOc2ccc(-c3ccn[nH]3)c(OC)c2CC2CC2)ccc2c1OCCC2C(=O)O
InChIInChI=1S/C30H36N2O6/c1-3-5-23-26(10-8-20-21(30(33)34)13-17-38-29(20)23)36-15-4-16-37-27-11-9-22(25-12-14-31-32-25)28(35-2)24(27)18-19-6-7-19/h8-12,14,19,21H,3-7,13,15-18H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyWFZIVIDYMCGYJT-UHFFFAOYSA-N
MW520.63 g/mol
LogP5.79
Rot. Bonds13

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

7-[3-[2-(cyclopropylmethyl)-3-methoxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-4-carboxylic acid (PubChem CID 67870720) has the molecular formula C30H36N2O6 and a molecular weight of 520.63 g/mol. Its IUPAC name is 7-[3-[2-(cyclopropylmethyl)-3-methoxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-4-carboxylic acid.

Molecular Properties

Compound Name7-[3-[2-(cyclopropylmethyl)-3-methoxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-4-carboxylic acid
PubChem CID67870720
Molecular FormulaC30H36N2O6
Molecular Weight520.63 g/mol
Exact Mass520.26
IUPAC Name7-[3-[2-(cyclopropylmethyl)-3-methoxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-4-carboxylic acid
SMILESCCCc1c(OCCCOc2ccc(-c3ccn[nH]3)c(OC)c2CC2CC2)ccc2c1OCCC2C(=O)O
InChIInChI=1S/C30H36N2O6/c1-3-5-23-26(10-8-20-21(30(33)34)13-17-38-29(20)23)36-15-4-16-37-27-11-9-22(25-12-14-31-32-25)28(35-2)24(27)18-19-6-7-19/h8-12,14,19,21H,3-7,13,15-18H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyWFZIVIDYMCGYJT-UHFFFAOYSA-N
XLogP5.79
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 55.79
H-Bond Donors ≤ 52
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-(cyclopropylmethyl)-3-methoxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-4-carboxylic acid?
The IUPAC name of 7-[3-[2-(cyclopropylmethyl)-3-methoxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-4-carboxylic acid (CID 67870720) is 7-[3-[2-(cyclopropylmethyl)-3-methoxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-4-carboxylic acid.
What is the SMILES notation for 7-[3-[2-(cyclopropylmethyl)-3-methoxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-4-carboxylic acid?
The canonical SMILES for 7-[3-[2-(cyclopropylmethyl)-3-methoxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-4-carboxylic acid is CCCc1c(OCCCOc2ccc(-c3ccn[nH]3)c(OC)c2CC2CC2)ccc2c1OCCC2C(=O)O.
What is the InChIKey of 7-[3-[2-(cyclopropylmethyl)-3-methoxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-4-carboxylic acid?
The InChIKey is WFZIVIDYMCGYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O6/c1-3-5-23-26(10-8-20-21(30(33)34)13-17-38-29(20)23)36-15-4-16-37-27-11-9-22(25-12-14-31-32-25)28(35-2)24(27)18-19-6-7-19/h8-12,14,19,21H,3-7,13,15-18H2,1-2H3,(H,31,32)(H,33,34).
What are the key properties of 7-[3-[2-(cyclopropylmethyl)-3-methoxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-4-carboxylic acid?
7-[3-[2-(cyclopropylmethyl)-3-methoxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-4-carboxylic acid has a molecular weight of 520.63 g/mol, XLogP of 5.79, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[2-(cyclopropylmethyl)-3-methoxy-4-(1H-pyrazol-5-yl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-4-carboxylic acid is sourced from PubChem (CID 67870720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).