[butan-2-yl-(2,6-diethoxybenzoyl)-(2-methoxybenzoyl)-(2-methylpropyl)-λ5-phosphanyl]-(2-methoxyphenyl)methanone

C35H45O7P — CID 160736143

IUPAC[butan-2-yl-(2,6-diethoxybenzoyl)-(2-methoxybenzoyl)-(2-methylpropyl)-λ5-phosphanyl]-(2-methoxyphenyl)methanone
SMILESCCOc1cccc(OCC)c1C(=O)P(CC(C)C)(C(=O)c1ccccc1OC)(C(=O)c1ccccc1OC)C(C)CC
InChIInChI=1S/C35H45O7P/c1-9-25(6)43(23-24(4)5,33(36)26-17-12-14-19-28(26)39-7,34(37)27-18-13-15-20-29(27)40-8)35(38)32-30(41-10-2)21-16-22-31(32)42-11-3/h12-22,24-25H,9-11,23H2,1-8H3
InChIKeyRUYYINHSYLPCAK-UHFFFAOYSA-N
MW608.71 g/mol
LogP8.33
Rot. Bonds16

About [butan-2-yl-(2,6-diethoxybenzoyl)-(2-methoxybenzoyl)-(2-methylpropyl)-λ5-phosphanyl]-(2-methoxyphenyl)methanone

[butan-2-yl-(2,6-diethoxybenzoyl)-(2-methoxybenzoyl)-(2-methylpropyl)-λ5-phosphanyl]-(2-methoxyphenyl)methanone (PubChem CID 160736143) has the molecular formula C35H45O7P and a molecular weight of 608.71 g/mol. Its IUPAC name is [butan-2-yl-(2,6-diethoxybenzoyl)-(2-methoxybenzoyl)-(2-methylpropyl)-λ5-phosphanyl]-(2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[butan-2-yl-(2,6-diethoxybenzoyl)-(2-methoxybenzoyl)-(2-methylpropyl)-λ5-phosphanyl]-(2-methoxyphenyl)methanone
PubChem CID160736143
Molecular FormulaC35H45O7P
Molecular Weight608.71 g/mol
Exact Mass608.29
IUPAC Name[butan-2-yl-(2,6-diethoxybenzoyl)-(2-methoxybenzoyl)-(2-methylpropyl)-λ5-phosphanyl]-(2-methoxyphenyl)methanone
SMILESCCOc1cccc(OCC)c1C(=O)P(CC(C)C)(C(=O)c1ccccc1OC)(C(=O)c1ccccc1OC)C(C)CC
InChIInChI=1S/C35H45O7P/c1-9-25(6)43(23-24(4)5,33(36)26-17-12-14-19-28(26)39-7,34(37)27-18-13-15-20-29(27)40-8)35(38)32-30(41-10-2)21-16-22-31(32)42-11-3/h12-22,24-25H,9-11,23H2,1-8H3
InChIKeyRUYYINHSYLPCAK-UHFFFAOYSA-N
XLogP8.33
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.71
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[bis(2,6-dibutoxybenzoyl)-bis(2-methylpropyl)-λ5-phosphanyl]-(2,4-dimethoxyphenyl)methanone
CID 161210230
[(2-ethoxy-6-methoxybenzoyl)-(2-methylpropyl)phosphoryl]-(2-ethoxy-6-methoxyphenyl)methanone
CID 86171400
(2,6-diethoxyphenyl)-(2-phosphanylphenyl)methanone
CID 18514772
1-(2-ethoxyphenyl)-2-methylpropan-1-one
CID 62800406
2-amino-1-(2-methoxyphenyl)-4-methylpentan-1-one
CID 75357386
2-bromo-1-(2-ethoxy-3-methoxyphenyl)propan-1-one
CID 134618688
ethyl (2S)-3-(2-methoxyphenyl)-2-methyl-3-oxopropanoate
CID 97035566
2-ethoxybenzoic acid;zinc
CID 172723273
(E)-1-(2,6-diethoxyphenyl)-3-(2,6-dimethoxyphenyl)prop-2-en-1-one
CID 24828195
(5-chloro-2-methoxyphenyl)-(2-ethoxyphenyl)methanone
CID 79020316
[cyclohexyl-(2,6-diethoxybenzoyl)phosphanyl]-(2,6-dimethoxyphenyl)methanone
CID 151634798
2-amino-1-(2-ethoxyphenyl)butan-1-one
CID 116583912

Frequently Asked Questions

What is the IUPAC name of [butan-2-yl-(2,6-diethoxybenzoyl)-(2-methoxybenzoyl)-(2-methylpropyl)-λ5-phosphanyl]-(2-methoxyphenyl)methanone?
The IUPAC name of [butan-2-yl-(2,6-diethoxybenzoyl)-(2-methoxybenzoyl)-(2-methylpropyl)-λ5-phosphanyl]-(2-methoxyphenyl)methanone (CID 160736143) is [butan-2-yl-(2,6-diethoxybenzoyl)-(2-methoxybenzoyl)-(2-methylpropyl)-λ5-phosphanyl]-(2-methoxyphenyl)methanone.
What is the SMILES notation for [butan-2-yl-(2,6-diethoxybenzoyl)-(2-methoxybenzoyl)-(2-methylpropyl)-λ5-phosphanyl]-(2-methoxyphenyl)methanone?
The canonical SMILES for [butan-2-yl-(2,6-diethoxybenzoyl)-(2-methoxybenzoyl)-(2-methylpropyl)-λ5-phosphanyl]-(2-methoxyphenyl)methanone is CCOc1cccc(OCC)c1C(=O)P(CC(C)C)(C(=O)c1ccccc1OC)(C(=O)c1ccccc1OC)C(C)CC.
What is the InChIKey of [butan-2-yl-(2,6-diethoxybenzoyl)-(2-methoxybenzoyl)-(2-methylpropyl)-λ5-phosphanyl]-(2-methoxyphenyl)methanone?
The InChIKey is RUYYINHSYLPCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45O7P/c1-9-25(6)43(23-24(4)5,33(36)26-17-12-14-19-28(26)39-7,34(37)27-18-13-15-20-29(27)40-8)35(38)32-30(41-10-2)21-16-22-31(32)42-11-3/h12-22,24-25H,9-11,23H2,1-8H3.
What are the key properties of [butan-2-yl-(2,6-diethoxybenzoyl)-(2-methoxybenzoyl)-(2-methylpropyl)-λ5-phosphanyl]-(2-methoxyphenyl)methanone?
[butan-2-yl-(2,6-diethoxybenzoyl)-(2-methoxybenzoyl)-(2-methylpropyl)-λ5-phosphanyl]-(2-methoxyphenyl)methanone has a molecular weight of 608.71 g/mol, XLogP of 8.33, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [butan-2-yl-(2,6-diethoxybenzoyl)-(2-methoxybenzoyl)-(2-methylpropyl)-λ5-phosphanyl]-(2-methoxyphenyl)methanone is sourced from PubChem (CID 160736143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).