(2-chlorophenyl) (3-heptoxy-2-methoxyphenyl) hydrogen phosphate

C20H26ClO6P — CID 172763813

IUPAC(2-chlorophenyl) (3-heptoxy-2-methoxyphenyl) hydrogen phosphate
SMILESCCCCCCCOc1cccc(OP(=O)(O)Oc2ccccc2Cl)c1OC
InChIInChI=1S/C20H26ClO6P/c1-3-4-5-6-9-15-25-18-13-10-14-19(20(18)24-2)27-28(22,23)26-17-12-8-7-11-16(17)21/h7-8,10-14H,3-6,9,15H2,1-2H3,(H,22,23)
InChIKeyMAVGAUZKFZRVJJ-UHFFFAOYSA-N
MW428.85 g/mol
LogP6.26
Rot. Bonds12

About (2-chlorophenyl) (3-heptoxy-2-methoxyphenyl) hydrogen phosphate

(2-chlorophenyl) (3-heptoxy-2-methoxyphenyl) hydrogen phosphate (PubChem CID 172763813) has the molecular formula C20H26ClO6P and a molecular weight of 428.85 g/mol. Its IUPAC name is (2-chlorophenyl) (3-heptoxy-2-methoxyphenyl) hydrogen phosphate.

Molecular Properties

Compound Name(2-chlorophenyl) (3-heptoxy-2-methoxyphenyl) hydrogen phosphate
PubChem CID172763813
Molecular FormulaC20H26ClO6P
Molecular Weight428.85 g/mol
Exact Mass428.12
IUPAC Name(2-chlorophenyl) (3-heptoxy-2-methoxyphenyl) hydrogen phosphate
SMILESCCCCCCCOc1cccc(OP(=O)(O)Oc2ccccc2Cl)c1OC
InChIInChI=1S/C20H26ClO6P/c1-3-4-5-6-9-15-25-18-13-10-14-19(20(18)24-2)27-28(22,23)26-17-12-8-7-11-16(17)21/h7-8,10-14H,3-6,9,15H2,1-2H3,(H,22,23)
InChIKeyMAVGAUZKFZRVJJ-UHFFFAOYSA-N
XLogP6.26
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.85
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-chlorophenyl) [(2S)-2-dodecoxypropyl] hydrogen phosphate
CID 10741527
(2-methoxy-3-tetradecoxyphenyl) [3-[(5-methyl-1,3-thiazol-2-yl)methyl]phenyl] hydrogen phosphate
CID 173350009
[3-[(5-ethyl-1,3-thiazol-2-yl)methyl]phenyl] (2-methoxy-3-tetradecoxyphenyl) hydrogen phosphate
CID 56980190
(2-tetradecoxyphenyl) dihydrogen phosphate
CID 23178967
(2-methoxy-3-tetradecoxyphenyl) [3-[(5-methyl-1,3-thiazol-3-ium-2-yl)methyl]phenyl] hydrogen phosphate
CID 173350008
(2-chlorophenyl) [(2R)-3-octadecoxy-2-phenylmethoxypropyl] hydrogen phosphate
CID 163503630
bis(2-hexylphenyl) hydrogen phosphate
CID 14671068
methyl-(2-octadecoxyphenoxy)phosphinic acid
CID 139804510
hexyl (2-hydroxyphenyl) hydrogen phosphate
CID 10978666
1,2,3-trihexadecoxybenzene
CID 15518170
1,2,3-tridodecoxybenzene
CID 11308140
2-(2-naphthalen-1-yloxyethoxy)ethyl octadecyl hydrogen phosphate
CID 122612460

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl) (3-heptoxy-2-methoxyphenyl) hydrogen phosphate?
The IUPAC name of (2-chlorophenyl) (3-heptoxy-2-methoxyphenyl) hydrogen phosphate (CID 172763813) is (2-chlorophenyl) (3-heptoxy-2-methoxyphenyl) hydrogen phosphate.
What is the SMILES notation for (2-chlorophenyl) (3-heptoxy-2-methoxyphenyl) hydrogen phosphate?
The canonical SMILES for (2-chlorophenyl) (3-heptoxy-2-methoxyphenyl) hydrogen phosphate is CCCCCCCOc1cccc(OP(=O)(O)Oc2ccccc2Cl)c1OC.
What is the InChIKey of (2-chlorophenyl) (3-heptoxy-2-methoxyphenyl) hydrogen phosphate?
The InChIKey is MAVGAUZKFZRVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClO6P/c1-3-4-5-6-9-15-25-18-13-10-14-19(20(18)24-2)27-28(22,23)26-17-12-8-7-11-16(17)21/h7-8,10-14H,3-6,9,15H2,1-2H3,(H,22,23).
What are the key properties of (2-chlorophenyl) (3-heptoxy-2-methoxyphenyl) hydrogen phosphate?
(2-chlorophenyl) (3-heptoxy-2-methoxyphenyl) hydrogen phosphate has a molecular weight of 428.85 g/mol, XLogP of 6.26, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl) (3-heptoxy-2-methoxyphenyl) hydrogen phosphate is sourced from PubChem (CID 172763813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).