[4-[2-[4-[amino-(2-methylphenoxy)phosphanyl]oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] prop-2-enoate

C27H30NO4P — CID 89033808

IUPAC[4-[2-[4-[amino-(2-methylphenoxy)phosphanyl]oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(C(C)(C)c2ccc(OP(N)Oc3ccccc3C)c(C)c2)cc1C
InChIInChI=1S/C27H30NO4P/c1-7-26(29)30-23-14-12-21(16-19(23)3)27(5,6)22-13-15-25(20(4)17-22)32-33(28)31-24-11-9-8-10-18(24)2/h7-17H,1,28H2,2-6H3
InChIKeyVAYSASOMPDZLII-UHFFFAOYSA-N
MW463.51 g/mol
LogP6.67
Rot. Bonds8

About [4-[2-[4-[amino-(2-methylphenoxy)phosphanyl]oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] prop-2-enoate

[4-[2-[4-[amino-(2-methylphenoxy)phosphanyl]oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] prop-2-enoate (PubChem CID 89033808) has the molecular formula C27H30NO4P and a molecular weight of 463.51 g/mol. Its IUPAC name is [4-[2-[4-[amino-(2-methylphenoxy)phosphanyl]oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-[2-[4-[amino-(2-methylphenoxy)phosphanyl]oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] prop-2-enoate
PubChem CID89033808
Molecular FormulaC27H30NO4P
Molecular Weight463.51 g/mol
Exact Mass463.19
IUPAC Name[4-[2-[4-[amino-(2-methylphenoxy)phosphanyl]oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(C(C)(C)c2ccc(OP(N)Oc3ccccc3C)c(C)c2)cc1C
InChIInChI=1S/C27H30NO4P/c1-7-26(29)30-23-14-12-21(16-19(23)3)27(5,6)22-13-15-25(20(4)17-22)32-33(28)31-24-11-9-8-10-18(24)2/h7-17H,1,28H2,2-6H3
InChIKeyVAYSASOMPDZLII-UHFFFAOYSA-N
XLogP6.67
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.51
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[2-methyl-4-(2-phenylpropan-2-yl)phenyl] prop-2-enoate
CID 20820433
[2-ethyl-4-[2-(3-ethyl-4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl] prop-2-enoate
CID 59739200
2-[2-methyl-4-[2-[3-methyl-4-(2-prop-2-enoyloxyethoxy)phenyl]propan-2-yl]phenoxy]ethyl prop-2-enoate
CID 59739112
[4-[2-(4-carbonobromidoyloxy-3-methylphenyl)propan-2-yl]-2-methylphenyl] carbonobromidate
CID 139838811
(2-ethoxyphenyl) prop-2-enoate;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
CID 175484421
[4-[2-[4-(2-fluorobenzoyl)oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] 2-fluorobenzoate
CID 3090735
(2-benzoyl-4-tert-butylphenyl) prop-2-enoate
CID 141437960
(2-methoxyphenyl) prop-2-enoate
CID 22987486
(2-methylphenyl) 3-methoxyprop-2-enoate
CID 57171911
[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)-3-phenylphenyl]propan-2-yl]-2-phenylphenoxy]propyl] prop-2-enoate
CID 139769576
(4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate
CID 70427728
[4-[[4-[difluoro-(4-prop-2-enoyloxyphenyl)methoxy]-3-methylphenoxy]-difluoromethyl]phenyl] prop-2-enoate;ethane
CID 123400778

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[amino-(2-methylphenoxy)phosphanyl]oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] prop-2-enoate?
The IUPAC name of [4-[2-[4-[amino-(2-methylphenoxy)phosphanyl]oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] prop-2-enoate (CID 89033808) is [4-[2-[4-[amino-(2-methylphenoxy)phosphanyl]oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] prop-2-enoate.
What is the SMILES notation for [4-[2-[4-[amino-(2-methylphenoxy)phosphanyl]oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] prop-2-enoate?
The canonical SMILES for [4-[2-[4-[amino-(2-methylphenoxy)phosphanyl]oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] prop-2-enoate is C=CC(=O)Oc1ccc(C(C)(C)c2ccc(OP(N)Oc3ccccc3C)c(C)c2)cc1C.
What is the InChIKey of [4-[2-[4-[amino-(2-methylphenoxy)phosphanyl]oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] prop-2-enoate?
The InChIKey is VAYSASOMPDZLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30NO4P/c1-7-26(29)30-23-14-12-21(16-19(23)3)27(5,6)22-13-15-25(20(4)17-22)32-33(28)31-24-11-9-8-10-18(24)2/h7-17H,1,28H2,2-6H3.
What are the key properties of [4-[2-[4-[amino-(2-methylphenoxy)phosphanyl]oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] prop-2-enoate?
[4-[2-[4-[amino-(2-methylphenoxy)phosphanyl]oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] prop-2-enoate has a molecular weight of 463.51 g/mol, XLogP of 6.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[amino-(2-methylphenoxy)phosphanyl]oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] prop-2-enoate is sourced from PubChem (CID 89033808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).