[2-[[(Z)-octadec-9-enoyl]amino]-3-(4-phenylphenyl)propyl] dihydrogen phosphate

C33H50NO5P — CID 58787948

IUPAC[2-[[(Z)-octadec-9-enoyl]amino]-3-(4-phenylphenyl)propyl] dihydrogen phosphate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NC(COP(=O)(O)O)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H50NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-33(35)34-32(28-39-40(36,37)38)27-29-23-25-31(26-24-29)30-20-17-16-18-21-30/h9-10,16-18,20-21,23-26,32H,2-8,11-15,19,22,27-28H2,1H3,(H,34,35)(H2,36,37,38)/b10-9-
InChIKeyFWWAFXHLZDDUTP-KTKRTIGZSA-N
MW571.74 g/mol
LogP8.53
Rot. Bonds22

About [2-[[(Z)-octadec-9-enoyl]amino]-3-(4-phenylphenyl)propyl] dihydrogen phosphate

[2-[[(Z)-octadec-9-enoyl]amino]-3-(4-phenylphenyl)propyl] dihydrogen phosphate (PubChem CID 58787948) has the molecular formula C33H50NO5P and a molecular weight of 571.74 g/mol. Its IUPAC name is [2-[[(Z)-octadec-9-enoyl]amino]-3-(4-phenylphenyl)propyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-[[(Z)-octadec-9-enoyl]amino]-3-(4-phenylphenyl)propyl] dihydrogen phosphate
PubChem CID58787948
Molecular FormulaC33H50NO5P
Molecular Weight571.74 g/mol
Exact Mass571.34
IUPAC Name[2-[[(Z)-octadec-9-enoyl]amino]-3-(4-phenylphenyl)propyl] dihydrogen phosphate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NC(COP(=O)(O)O)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H50NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-33(35)34-32(28-39-40(36,37)38)27-29-23-25-31(26-24-29)30-20-17-16-18-21-30/h9-10,16-18,20-21,23-26,32H,2-8,11-15,19,22,27-28H2,1H3,(H,34,35)(H2,36,37,38)/b10-9-
InChIKeyFWWAFXHLZDDUTP-KTKRTIGZSA-N
XLogP8.53
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.74
LogP ≤ 58.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

[(2R)-2-[[(Z)-octadec-9-enoyl]amino]-3-(4-phenylphenyl)propyl] dihydrogen phosphate
CID 11527042
[(2R)-2-[[(Z)-heptadec-8-enoyl]amino]-3-(4-phenylphenyl)propyl]phosphonic acid
CID 11376163
[(2R)-2-(octadec-9-enoylamino)-4-phenylbutyl] dihydrogen phosphate
CID 91053074
[(2R)-3-(benzylamino)-2-[[(Z)-octadec-9-enoyl]amino]propyl] dihydrogen phosphate
CID 58787914
[(2S)-2-[[(Z)-heptadec-8-enoyl]amino]-2-phenylethyl] dihydrogen phosphate
CID 11408727
[(2R)-3-(4-iodophenyl)-2-[[(Z)-octadec-9-enoyl]amino]propyl] phosphate
CID 58787917
[(2R)-3-hydroxy-2-(octadec-9-enoylamino)propyl] dihydrogen phosphate
CID 90893496
[(2S)-2-[[(Z)-octadec-9-enoyl]amino]-3-[4-(pyridin-2-ylmethoxy)phenyl]propyl] hydrogen phosphate
CID 171321035
[(2R)-3-amino-2-(octadec-9-enoylamino)propyl] dihydrogen phosphate
CID 90790864
methyl (2S)-2-(octadec-9-enoylamino)-3-phosphonooxypropanoate
CID 91139897
[(2R)-2-[[(Z)-heptadec-8-enoyl]amino]pent-4-ynyl] dihydrogen phosphate
CID 11407751
[(2R)-2-[[(Z)-octadec-9-enoyl]amino]pent-4-ynyl] dihydrogen phosphate
CID 58787935

Frequently Asked Questions

What is the IUPAC name of [2-[[(Z)-octadec-9-enoyl]amino]-3-(4-phenylphenyl)propyl] dihydrogen phosphate?
The IUPAC name of [2-[[(Z)-octadec-9-enoyl]amino]-3-(4-phenylphenyl)propyl] dihydrogen phosphate (CID 58787948) is [2-[[(Z)-octadec-9-enoyl]amino]-3-(4-phenylphenyl)propyl] dihydrogen phosphate.
What is the SMILES notation for [2-[[(Z)-octadec-9-enoyl]amino]-3-(4-phenylphenyl)propyl] dihydrogen phosphate?
The canonical SMILES for [2-[[(Z)-octadec-9-enoyl]amino]-3-(4-phenylphenyl)propyl] dihydrogen phosphate is CCCCCCCC/C=C\CCCCCCCC(=O)NC(COP(=O)(O)O)Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of [2-[[(Z)-octadec-9-enoyl]amino]-3-(4-phenylphenyl)propyl] dihydrogen phosphate?
The InChIKey is FWWAFXHLZDDUTP-KTKRTIGZSA-N. The full InChI is InChI=1S/C33H50NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-33(35)34-32(28-39-40(36,37)38)27-29-23-25-31(26-24-29)30-20-17-16-18-21-30/h9-10,16-18,20-21,23-26,32H,2-8,11-15,19,22,27-28H2,1H3,(H,34,35)(H2,36,37,38)/b10-9-.
What are the key properties of [2-[[(Z)-octadec-9-enoyl]amino]-3-(4-phenylphenyl)propyl] dihydrogen phosphate?
[2-[[(Z)-octadec-9-enoyl]amino]-3-(4-phenylphenyl)propyl] dihydrogen phosphate has a molecular weight of 571.74 g/mol, XLogP of 8.53, 22 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(Z)-octadec-9-enoyl]amino]-3-(4-phenylphenyl)propyl] dihydrogen phosphate is sourced from PubChem (CID 58787948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).