(1-methoxy-2,4,6-triphenyl-1λ5-phosphacyclohexa-1,3,5-trien-1-yl) propanoate

C27H25O3P — CID 134868693

IUPAC(1-methoxy-2,4,6-triphenyl-1λ5-phosphacyclohexa-1,3,5-trien-1-yl) propanoate
SMILESCCC(=O)OP1(OC)=C(c2ccccc2)C=C(c2ccccc2)C=C1c1ccccc1
InChIInChI=1S/C27H25O3P/c1-3-27(28)30-31(29-2)25(22-15-9-5-10-16-22)19-24(21-13-7-4-8-14-21)20-26(31)23-17-11-6-12-18-23/h4-20H,3H2,1-2H3
InChIKeyXLUXIMBKMAMMNV-UHFFFAOYSA-N
MW428.47 g/mol
LogP6.79
Rot. Bonds6

About (1-methoxy-2,4,6-triphenyl-1λ5-phosphacyclohexa-1,3,5-trien-1-yl) propanoate

(1-methoxy-2,4,6-triphenyl-1λ5-phosphacyclohexa-1,3,5-trien-1-yl) propanoate (PubChem CID 134868693) has the molecular formula C27H25O3P and a molecular weight of 428.47 g/mol. Its IUPAC name is (1-methoxy-2,4,6-triphenyl-1λ5-phosphacyclohexa-1,3,5-trien-1-yl) propanoate.

Molecular Properties

Compound Name(1-methoxy-2,4,6-triphenyl-1λ5-phosphacyclohexa-1,3,5-trien-1-yl) propanoate
PubChem CID134868693
Molecular FormulaC27H25O3P
Molecular Weight428.47 g/mol
Exact Mass428.15
IUPAC Name(1-methoxy-2,4,6-triphenyl-1λ5-phosphacyclohexa-1,3,5-trien-1-yl) propanoate
SMILESCCC(=O)OP1(OC)=C(c2ccccc2)C=C(c2ccccc2)C=C1c1ccccc1
InChIInChI=1S/C27H25O3P/c1-3-27(28)30-31(29-2)25(22-15-9-5-10-16-22)19-24(21-13-7-4-8-14-21)20-26(31)23-17-11-6-12-18-23/h4-20H,3H2,1-2H3
InChIKeyXLUXIMBKMAMMNV-UHFFFAOYSA-N
XLogP6.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.47
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1,1-dimethoxy-2,6-diphenyl-1λ5-phosphacyclohexa-1,3,5-trien-4-yl)acetamide
CID 4868190
phenyl propanoate
CID 161258381
bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl propanoate
CID 68972161
1,1'-biphenyl;propanoyl bromide
CID 175328868
1,1'-biphenyl;propanamide
CID 155213147
CID 161494205
CID 161494205
bicyclo[3.1.1]hepta-1(7),2,4-trien-6-one;methyl propanoate
CID 174646378
2-phenylethenyl propanoate
CID 15502186
(2-phenylacetyl) propanoate
CID 91029268
methyl 2-(3-phenylpyrrol-1-yl)acetate
CID 66914822
(3-phenylphenyl)methyl propanoate
CID 67574989
(2-oxo-1-phenylbutyl) propanoate
CID 102378018

Frequently Asked Questions

What is the IUPAC name of (1-methoxy-2,4,6-triphenyl-1λ5-phosphacyclohexa-1,3,5-trien-1-yl) propanoate?
The IUPAC name of (1-methoxy-2,4,6-triphenyl-1λ5-phosphacyclohexa-1,3,5-trien-1-yl) propanoate (CID 134868693) is (1-methoxy-2,4,6-triphenyl-1λ5-phosphacyclohexa-1,3,5-trien-1-yl) propanoate.
What is the SMILES notation for (1-methoxy-2,4,6-triphenyl-1λ5-phosphacyclohexa-1,3,5-trien-1-yl) propanoate?
The canonical SMILES for (1-methoxy-2,4,6-triphenyl-1λ5-phosphacyclohexa-1,3,5-trien-1-yl) propanoate is CCC(=O)OP1(OC)=C(c2ccccc2)C=C(c2ccccc2)C=C1c1ccccc1.
What is the InChIKey of (1-methoxy-2,4,6-triphenyl-1λ5-phosphacyclohexa-1,3,5-trien-1-yl) propanoate?
The InChIKey is XLUXIMBKMAMMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25O3P/c1-3-27(28)30-31(29-2)25(22-15-9-5-10-16-22)19-24(21-13-7-4-8-14-21)20-26(31)23-17-11-6-12-18-23/h4-20H,3H2,1-2H3.
What are the key properties of (1-methoxy-2,4,6-triphenyl-1λ5-phosphacyclohexa-1,3,5-trien-1-yl) propanoate?
(1-methoxy-2,4,6-triphenyl-1λ5-phosphacyclohexa-1,3,5-trien-1-yl) propanoate has a molecular weight of 428.47 g/mol, XLogP of 6.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxy-2,4,6-triphenyl-1λ5-phosphacyclohexa-1,3,5-trien-1-yl) propanoate is sourced from PubChem (CID 134868693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).