(Z)-N-[(2S)-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-3-phosphonatopropan-2-yl]octadec-9-enamide

C35H52NO6P-2 — CID 58788007

IUPAC(Z)-N-[(2S)-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-3-phosphonatopropan-2-yl]octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2cccc(OC)c2)cc1)CP(=O)([O-])[O-]
InChIInChI=1S/C35H54NO6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-35(37)36-32(29-43(38,39)40)26-30-22-24-33(25-23-30)42-28-31-19-18-20-34(27-31)41-2/h10-11,18-20,22-25,27,32H,3-9,12-17,21,26,28-29H2,1-2H3,(H,36,37)(H2,38,39,40)/p-2/b11-10-/t32-/m0/s1
InChIKeyMVCIGNYYARWOMO-ZWKXJJLDSA-L
MW613.78 g/mol
LogP7.25
Rot. Bonds24

About (Z)-N-[(2S)-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-3-phosphonatopropan-2-yl]octadec-9-enamide

(Z)-N-[(2S)-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-3-phosphonatopropan-2-yl]octadec-9-enamide (PubChem CID 58788007) has the molecular formula C35H52NO6P-2 and a molecular weight of 613.78 g/mol. Its IUPAC name is (Z)-N-[(2S)-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-3-phosphonatopropan-2-yl]octadec-9-enamide.

Molecular Properties

Compound Name(Z)-N-[(2S)-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-3-phosphonatopropan-2-yl]octadec-9-enamide
PubChem CID58788007
Molecular FormulaC35H52NO6P-2
Molecular Weight613.78 g/mol
Exact Mass613.35
IUPAC Name(Z)-N-[(2S)-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-3-phosphonatopropan-2-yl]octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2cccc(OC)c2)cc1)CP(=O)([O-])[O-]
InChIInChI=1S/C35H54NO6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-35(37)36-32(29-43(38,39)40)26-30-22-24-33(25-23-30)42-28-31-19-18-20-34(27-31)41-2/h10-11,18-20,22-25,27,32H,3-9,12-17,21,26,28-29H2,1-2H3,(H,36,37)(H2,38,39,40)/p-2/b11-10-/t32-/m0/s1
InChIKeyMVCIGNYYARWOMO-ZWKXJJLDSA-L
XLogP7.25
TPSA110.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.78
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (Z)-N-[(2S)-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-3-phosphonatopropan-2-yl]octadec-9-enamide with MolForge

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Related Compounds

[(2S)-2-[[(Z)-octadec-9-enoyl]amino]-3-[4-(pyridin-2-ylmethoxy)phenyl]propyl] hydrogen phosphate
CID 171321035
N-[(3-methoxyphenyl)methyl]octadec-9-enamide
CID 86237122
[(2R)-2-[[(Z)-heptadec-8-enoyl]amino]-3-(4-phenylphenyl)propyl]phosphonic acid
CID 11376163
[(2R)-2-[[(Z)-heptadec-8-enoyl]amino]-3-(4-iodophenyl)propyl]phosphonic acid
CID 11342338
[(2R)-3-(4-iodophenyl)-2-[[(Z)-octadec-9-enoyl]amino]propyl] phosphate
CID 58787917
[(2R,3S)-3-(hexadecanoylamino)-2-hydroxy-4-[4-[(4-methoxy-3-methylphenyl)methoxy]phenyl]butyl]phosphonic acid
CID 53316597
methyl 2-amino-3-[4-[(3-methoxyphenyl)methoxy]phenyl]propanoate;hydrochloride
CID 68667398
[2-[[(Z)-octadec-9-enoyl]amino]-3-(4-phenylphenyl)propyl] dihydrogen phosphate
CID 58787948
[(2R)-2-[[(Z)-octadec-9-enoyl]amino]-3-(4-phenylphenyl)propyl] dihydrogen phosphate
CID 11527042
(3-methoxyphenyl)methyl hexadecanoate
CID 23119633
[(3S)-3-(hexadecanoylamino)-4-[4-[(4-methoxy-3-methylphenyl)methoxy]phenyl]-2-oxobutyl]-trihydroxyphosphanium
CID 91933702
N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]hexanamide
CID 166986016

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(2S)-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-3-phosphonatopropan-2-yl]octadec-9-enamide?
The IUPAC name of (Z)-N-[(2S)-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-3-phosphonatopropan-2-yl]octadec-9-enamide (CID 58788007) is (Z)-N-[(2S)-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-3-phosphonatopropan-2-yl]octadec-9-enamide.
What is the SMILES notation for (Z)-N-[(2S)-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-3-phosphonatopropan-2-yl]octadec-9-enamide?
The canonical SMILES for (Z)-N-[(2S)-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-3-phosphonatopropan-2-yl]octadec-9-enamide is CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2cccc(OC)c2)cc1)CP(=O)([O-])[O-].
What is the InChIKey of (Z)-N-[(2S)-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-3-phosphonatopropan-2-yl]octadec-9-enamide?
The InChIKey is MVCIGNYYARWOMO-ZWKXJJLDSA-L. The full InChI is InChI=1S/C35H54NO6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-35(37)36-32(29-43(38,39)40)26-30-22-24-33(25-23-30)42-28-31-19-18-20-34(27-31)41-2/h10-11,18-20,22-25,27,32H,3-9,12-17,21,26,28-29H2,1-2H3,(H,36,37)(H2,38,39,40)/p-2/b11-10-/t32-/m0/s1.
What are the key properties of (Z)-N-[(2S)-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-3-phosphonatopropan-2-yl]octadec-9-enamide?
(Z)-N-[(2S)-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-3-phosphonatopropan-2-yl]octadec-9-enamide has a molecular weight of 613.78 g/mol, XLogP of 7.25, 24 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(2S)-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-3-phosphonatopropan-2-yl]octadec-9-enamide is sourced from PubChem (CID 58788007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).