(3-carboxy-2-hydroxypropyl)-[3-[5-ethyl-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]prop-2-enoxy]-oxophosphanium

C29H32FNO5P+ — CID 67735810

IUPAC(3-carboxy-2-hydroxypropyl)-[3-[5-ethyl-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]prop-2-enoxy]-oxophosphanium
SMILESCCc1c(-c2ccccc2)nc(C(C)C)c(C=CCO[P+](=O)CC(O)CC(=O)O)c1-c1ccc(F)cc1
InChIInChI=1S/C29H31FNO5P/c1-4-24-27(20-12-14-22(30)15-13-20)25(11-8-16-36-37(35)18-23(32)17-26(33)34)28(19(2)3)31-29(24)21-9-6-5-7-10-21/h5-15,19,23,32H,4,16-18H2,1-3H3/p+1
InChIKeyUWIDXFOCHRNOHK-UHFFFAOYSA-O
MW524.55 g/mol
LogP6.85
Rot. Bonds12

About (3-carboxy-2-hydroxypropyl)-[3-[5-ethyl-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]prop-2-enoxy]-oxophosphanium

(3-carboxy-2-hydroxypropyl)-[3-[5-ethyl-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]prop-2-enoxy]-oxophosphanium (PubChem CID 67735810) has the molecular formula C29H32FNO5P+ and a molecular weight of 524.55 g/mol. Its IUPAC name is (3-carboxy-2-hydroxypropyl)-[3-[5-ethyl-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]prop-2-enoxy]-oxophosphanium.

Molecular Properties

Compound Name(3-carboxy-2-hydroxypropyl)-[3-[5-ethyl-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]prop-2-enoxy]-oxophosphanium
PubChem CID67735810
Molecular FormulaC29H32FNO5P+
Molecular Weight524.55 g/mol
Exact Mass524.20
IUPAC Name(3-carboxy-2-hydroxypropyl)-[3-[5-ethyl-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]prop-2-enoxy]-oxophosphanium
SMILESCCc1c(-c2ccccc2)nc(C(C)C)c(C=CCO[P+](=O)CC(O)CC(=O)O)c1-c1ccc(F)cc1
InChIInChI=1S/C29H31FNO5P/c1-4-24-27(20-12-14-22(30)15-13-20)25(11-8-16-36-37(35)18-23(32)17-26(33)34)28(19(2)3)31-29(24)21-9-6-5-7-10-21/h5-15,19,23,32H,4,16-18H2,1-3H3/p+1
InChIKeyUWIDXFOCHRNOHK-UHFFFAOYSA-O
XLogP6.85
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.55
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-carboxy-2-hydroxypropyl)-[3-[5-ethyl-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]prop-2-enoxy]-oxophosphanium?
The IUPAC name of (3-carboxy-2-hydroxypropyl)-[3-[5-ethyl-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]prop-2-enoxy]-oxophosphanium (CID 67735810) is (3-carboxy-2-hydroxypropyl)-[3-[5-ethyl-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]prop-2-enoxy]-oxophosphanium.
What is the SMILES notation for (3-carboxy-2-hydroxypropyl)-[3-[5-ethyl-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]prop-2-enoxy]-oxophosphanium?
The canonical SMILES for (3-carboxy-2-hydroxypropyl)-[3-[5-ethyl-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]prop-2-enoxy]-oxophosphanium is CCc1c(-c2ccccc2)nc(C(C)C)c(C=CCO[P+](=O)CC(O)CC(=O)O)c1-c1ccc(F)cc1.
What is the InChIKey of (3-carboxy-2-hydroxypropyl)-[3-[5-ethyl-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]prop-2-enoxy]-oxophosphanium?
The InChIKey is UWIDXFOCHRNOHK-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H31FNO5P/c1-4-24-27(20-12-14-22(30)15-13-20)25(11-8-16-36-37(35)18-23(32)17-26(33)34)28(19(2)3)31-29(24)21-9-6-5-7-10-21/h5-15,19,23,32H,4,16-18H2,1-3H3/p+1.
What are the key properties of (3-carboxy-2-hydroxypropyl)-[3-[5-ethyl-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]prop-2-enoxy]-oxophosphanium?
(3-carboxy-2-hydroxypropyl)-[3-[5-ethyl-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]prop-2-enoxy]-oxophosphanium has a molecular weight of 524.55 g/mol, XLogP of 6.85, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carboxy-2-hydroxypropyl)-[3-[5-ethyl-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]prop-2-enoxy]-oxophosphanium is sourced from PubChem (CID 67735810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).