(E)-3-[4-[2-adamantylidene(methoxy)methyl]-3-chloro-2-phosphonooxyphenyl]prop-2-enoic acid

C21H24ClO7P — CID 130296573

IUPAC(E)-3-[4-[2-adamantylidene(methoxy)methyl]-3-chloro-2-phosphonooxyphenyl]prop-2-enoic acid
SMILESCOC(=C1C2CC3CC(C2)CC1C3)c1ccc(/C=C/C(=O)O)c(OP(=O)(O)O)c1Cl
InChIInChI=1S/C21H24ClO7P/c1-28-21(18-14-7-11-6-12(9-14)10-15(18)8-11)16-4-2-13(3-5-17(23)24)20(19(16)22)29-30(25,26)27/h2-5,11-12,14-15H,6-10H2,1H3,(H,23,24)(H2,25,26,27)/b5-3+,21-18-
InChIKeyLLNRIORJRFIATD-RXTOKUOUSA-N
MW454.84 g/mol
LogP4.72
Rot. Bonds6

About (E)-3-[4-[2-adamantylidene(methoxy)methyl]-3-chloro-2-phosphonooxyphenyl]prop-2-enoic acid

(E)-3-[4-[2-adamantylidene(methoxy)methyl]-3-chloro-2-phosphonooxyphenyl]prop-2-enoic acid (PubChem CID 130296573) has the molecular formula C21H24ClO7P and a molecular weight of 454.84 g/mol. Its IUPAC name is (E)-3-[4-[2-adamantylidene(methoxy)methyl]-3-chloro-2-phosphonooxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[2-adamantylidene(methoxy)methyl]-3-chloro-2-phosphonooxyphenyl]prop-2-enoic acid
PubChem CID130296573
Molecular FormulaC21H24ClO7P
Molecular Weight454.84 g/mol
Exact Mass454.09
IUPAC Name(E)-3-[4-[2-adamantylidene(methoxy)methyl]-3-chloro-2-phosphonooxyphenyl]prop-2-enoic acid
SMILESCOC(=C1C2CC3CC(C2)CC1C3)c1ccc(/C=C/C(=O)O)c(OP(=O)(O)O)c1Cl
InChIInChI=1S/C21H24ClO7P/c1-28-21(18-14-7-11-6-12(9-14)10-15(18)8-11)16-4-2-13(3-5-17(23)24)20(19(16)22)29-30(25,26)27/h2-5,11-12,14-15H,6-10H2,1H3,(H,23,24)(H2,25,26,27)/b5-3+,21-18-
InChIKeyLLNRIORJRFIATD-RXTOKUOUSA-N
XLogP4.72
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.84
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-[4-[2-adamantylidene(methoxy)methyl]-3-chloro-2-phosphonooxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[2-adamantylidene(methoxy)methyl]-3-chloro-2-phosphonooxyphenyl]prop-2-enoic acid (CID 130296573) is (E)-3-[4-[2-adamantylidene(methoxy)methyl]-3-chloro-2-phosphonooxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[2-adamantylidene(methoxy)methyl]-3-chloro-2-phosphonooxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[2-adamantylidene(methoxy)methyl]-3-chloro-2-phosphonooxyphenyl]prop-2-enoic acid is COC(=C1C2CC3CC(C2)CC1C3)c1ccc(/C=C/C(=O)O)c(OP(=O)(O)O)c1Cl.
What is the InChIKey of (E)-3-[4-[2-adamantylidene(methoxy)methyl]-3-chloro-2-phosphonooxyphenyl]prop-2-enoic acid?
The InChIKey is LLNRIORJRFIATD-RXTOKUOUSA-N. The full InChI is InChI=1S/C21H24ClO7P/c1-28-21(18-14-7-11-6-12(9-14)10-15(18)8-11)16-4-2-13(3-5-17(23)24)20(19(16)22)29-30(25,26)27/h2-5,11-12,14-15H,6-10H2,1H3,(H,23,24)(H2,25,26,27)/b5-3+,21-18-.
What are the key properties of (E)-3-[4-[2-adamantylidene(methoxy)methyl]-3-chloro-2-phosphonooxyphenyl]prop-2-enoic acid?
(E)-3-[4-[2-adamantylidene(methoxy)methyl]-3-chloro-2-phosphonooxyphenyl]prop-2-enoic acid has a molecular weight of 454.84 g/mol, XLogP of 4.72, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-adamantylidene(methoxy)methyl]-3-chloro-2-phosphonooxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 130296573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).