(E)-3-[3-chloro-4-[2-hydroxy-2-(3-methyl-5-methylidenecyclohexyl)propyl]-2-[(4-phosphonooxyphenyl)methoxy]phenyl]prop-2-enoic acid;methanol;yttrium

C28H36ClO9PY — CID 153366589

IUPAC(E)-3-[3-chloro-4-[2-hydroxy-2-(3-methyl-5-methylidenecyclohexyl)propyl]-2-[(4-phosphonooxyphenyl)methoxy]phenyl]prop-2-enoic acid;methanol;yttrium
SMILESC=C1CC(C)CC(C(C)(O)Cc2ccc(/C=C/C(=O)O)c(OCc3ccc(OP(=O)(O)O)cc3)c2Cl)C1.CO.[Y]
InChIInChI=1S/C27H32ClO8P.CH4O.Y/c1-17-12-18(2)14-22(13-17)27(3,31)15-21-7-6-20(8-11-24(29)30)26(25(21)28)35-16-19-4-9-23(10-5-19)36-37(32,33)34;1-2;/h4-11,18,22,31H,1,12-16H2,2-3H3,(H,29,30)(H2,32,33,34);2H,1H3;/b11-8+;;
InChIKeyAQPUFLQSSYNIBN-OHENRDTHSA-N
MW671.92 g/mol
LogP5.38
Rot. Bonds10

About (E)-3-[3-chloro-4-[2-hydroxy-2-(3-methyl-5-methylidenecyclohexyl)propyl]-2-[(4-phosphonooxyphenyl)methoxy]phenyl]prop-2-enoic acid;methanol;yttrium

(E)-3-[3-chloro-4-[2-hydroxy-2-(3-methyl-5-methylidenecyclohexyl)propyl]-2-[(4-phosphonooxyphenyl)methoxy]phenyl]prop-2-enoic acid;methanol;yttrium (PubChem CID 153366589) has the molecular formula C28H36ClO9PY and a molecular weight of 671.92 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-[2-hydroxy-2-(3-methyl-5-methylidenecyclohexyl)propyl]-2-[(4-phosphonooxyphenyl)methoxy]phenyl]prop-2-enoic acid;methanol;yttrium.

Molecular Properties

Compound Name(E)-3-[3-chloro-4-[2-hydroxy-2-(3-methyl-5-methylidenecyclohexyl)propyl]-2-[(4-phosphonooxyphenyl)methoxy]phenyl]prop-2-enoic acid;methanol;yttrium
PubChem CID153366589
Molecular FormulaC28H36ClO9PY
Molecular Weight671.92 g/mol
Exact Mass671.08
IUPAC Name(E)-3-[3-chloro-4-[2-hydroxy-2-(3-methyl-5-methylidenecyclohexyl)propyl]-2-[(4-phosphonooxyphenyl)methoxy]phenyl]prop-2-enoic acid;methanol;yttrium
SMILESC=C1CC(C)CC(C(C)(O)Cc2ccc(/C=C/C(=O)O)c(OCc3ccc(OP(=O)(O)O)cc3)c2Cl)C1.CO.[Y]
InChIInChI=1S/C27H32ClO8P.CH4O.Y/c1-17-12-18(2)14-22(13-17)27(3,31)15-21-7-6-20(8-11-24(29)30)26(25(21)28)35-16-19-4-9-23(10-5-19)36-37(32,33)34;1-2;/h4-11,18,22,31H,1,12-16H2,2-3H3,(H,29,30)(H2,32,33,34);2H,1H3;/b11-8+;;
InChIKeyAQPUFLQSSYNIBN-OHENRDTHSA-N
XLogP5.38
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.92
LogP ≤ 55.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-4-[2-hydroxy-2-(3-methyl-5-methylidenecyclohexyl)propyl]-2-[(4-phosphonooxyphenyl)methoxy]phenyl]prop-2-enoic acid;methanol;yttrium?
The IUPAC name of (E)-3-[3-chloro-4-[2-hydroxy-2-(3-methyl-5-methylidenecyclohexyl)propyl]-2-[(4-phosphonooxyphenyl)methoxy]phenyl]prop-2-enoic acid;methanol;yttrium (CID 153366589) is (E)-3-[3-chloro-4-[2-hydroxy-2-(3-methyl-5-methylidenecyclohexyl)propyl]-2-[(4-phosphonooxyphenyl)methoxy]phenyl]prop-2-enoic acid;methanol;yttrium.
What is the SMILES notation for (E)-3-[3-chloro-4-[2-hydroxy-2-(3-methyl-5-methylidenecyclohexyl)propyl]-2-[(4-phosphonooxyphenyl)methoxy]phenyl]prop-2-enoic acid;methanol;yttrium?
The canonical SMILES for (E)-3-[3-chloro-4-[2-hydroxy-2-(3-methyl-5-methylidenecyclohexyl)propyl]-2-[(4-phosphonooxyphenyl)methoxy]phenyl]prop-2-enoic acid;methanol;yttrium is C=C1CC(C)CC(C(C)(O)Cc2ccc(/C=C/C(=O)O)c(OCc3ccc(OP(=O)(O)O)cc3)c2Cl)C1.CO.[Y].
What is the InChIKey of (E)-3-[3-chloro-4-[2-hydroxy-2-(3-methyl-5-methylidenecyclohexyl)propyl]-2-[(4-phosphonooxyphenyl)methoxy]phenyl]prop-2-enoic acid;methanol;yttrium?
The InChIKey is AQPUFLQSSYNIBN-OHENRDTHSA-N. The full InChI is InChI=1S/C27H32ClO8P.CH4O.Y/c1-17-12-18(2)14-22(13-17)27(3,31)15-21-7-6-20(8-11-24(29)30)26(25(21)28)35-16-19-4-9-23(10-5-19)36-37(32,33)34;1-2;/h4-11,18,22,31H,1,12-16H2,2-3H3,(H,29,30)(H2,32,33,34);2H,1H3;/b11-8+;;.
What are the key properties of (E)-3-[3-chloro-4-[2-hydroxy-2-(3-methyl-5-methylidenecyclohexyl)propyl]-2-[(4-phosphonooxyphenyl)methoxy]phenyl]prop-2-enoic acid;methanol;yttrium?
(E)-3-[3-chloro-4-[2-hydroxy-2-(3-methyl-5-methylidenecyclohexyl)propyl]-2-[(4-phosphonooxyphenyl)methoxy]phenyl]prop-2-enoic acid;methanol;yttrium has a molecular weight of 671.92 g/mol, XLogP of 5.38, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-4-[2-hydroxy-2-(3-methyl-5-methylidenecyclohexyl)propyl]-2-[(4-phosphonooxyphenyl)methoxy]phenyl]prop-2-enoic acid;methanol;yttrium is sourced from PubChem (CID 153366589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).