[3-[formyl-[10-(N-formyl-3-phosphonoanilino)decyl]amino]phenyl]phosphonic acid

C24H34N2O8P2 — CID 22908815

IUPAC[3-[formyl-[10-(N-formyl-3-phosphonoanilino)decyl]amino]phenyl]phosphonic acid
SMILESO=CN(CCCCCCCCCCN(C=O)c1cccc(P(=O)(O)O)c1)c1cccc(P(=O)(O)O)c1
InChIInChI=1S/C24H34N2O8P2/c27-19-25(21-11-9-13-23(17-21)35(29,30)31)15-7-5-3-1-2-4-6-8-16-26(20-28)22-12-10-14-24(18-22)36(32,33)34/h9-14,17-20H,1-8,15-16H2,(H2,29,30,31)(H2,32,33,34)
InChIKeyZOFHGCBBDPNMBY-UHFFFAOYSA-N
MW540.49 g/mol
LogP3.04
Rot. Bonds17

About [3-[formyl-[10-(N-formyl-3-phosphonoanilino)decyl]amino]phenyl]phosphonic acid

[3-[formyl-[10-(N-formyl-3-phosphonoanilino)decyl]amino]phenyl]phosphonic acid (PubChem CID 22908815) has the molecular formula C24H34N2O8P2 and a molecular weight of 540.49 g/mol. Its IUPAC name is [3-[formyl-[10-(N-formyl-3-phosphonoanilino)decyl]amino]phenyl]phosphonic acid.

Molecular Properties

Compound Name[3-[formyl-[10-(N-formyl-3-phosphonoanilino)decyl]amino]phenyl]phosphonic acid
PubChem CID22908815
Molecular FormulaC24H34N2O8P2
Molecular Weight540.49 g/mol
Exact Mass540.18
IUPAC Name[3-[formyl-[10-(N-formyl-3-phosphonoanilino)decyl]amino]phenyl]phosphonic acid
SMILESO=CN(CCCCCCCCCCN(C=O)c1cccc(P(=O)(O)O)c1)c1cccc(P(=O)(O)O)c1
InChIInChI=1S/C24H34N2O8P2/c27-19-25(21-11-9-13-23(17-21)35(29,30)31)15-7-5-3-1-2-4-6-8-16-26(20-28)22-12-10-14-24(18-22)36(32,33)34/h9-14,17-20H,1-8,15-16H2,(H2,29,30,31)(H2,32,33,34)
InChIKeyZOFHGCBBDPNMBY-UHFFFAOYSA-N
XLogP3.04
TPSA155.68 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.49
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[formyl-[10-(N-formyl-3-phosphonoanilino)decyl]amino]phenyl]phosphonic acid?
The IUPAC name of [3-[formyl-[10-(N-formyl-3-phosphonoanilino)decyl]amino]phenyl]phosphonic acid (CID 22908815) is [3-[formyl-[10-(N-formyl-3-phosphonoanilino)decyl]amino]phenyl]phosphonic acid.
What is the SMILES notation for [3-[formyl-[10-(N-formyl-3-phosphonoanilino)decyl]amino]phenyl]phosphonic acid?
The canonical SMILES for [3-[formyl-[10-(N-formyl-3-phosphonoanilino)decyl]amino]phenyl]phosphonic acid is O=CN(CCCCCCCCCCN(C=O)c1cccc(P(=O)(O)O)c1)c1cccc(P(=O)(O)O)c1.
What is the InChIKey of [3-[formyl-[10-(N-formyl-3-phosphonoanilino)decyl]amino]phenyl]phosphonic acid?
The InChIKey is ZOFHGCBBDPNMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O8P2/c27-19-25(21-11-9-13-23(17-21)35(29,30)31)15-7-5-3-1-2-4-6-8-16-26(20-28)22-12-10-14-24(18-22)36(32,33)34/h9-14,17-20H,1-8,15-16H2,(H2,29,30,31)(H2,32,33,34).
What are the key properties of [3-[formyl-[10-(N-formyl-3-phosphonoanilino)decyl]amino]phenyl]phosphonic acid?
[3-[formyl-[10-(N-formyl-3-phosphonoanilino)decyl]amino]phenyl]phosphonic acid has a molecular weight of 540.49 g/mol, XLogP of 3.04, 17 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[formyl-[10-(N-formyl-3-phosphonoanilino)decyl]amino]phenyl]phosphonic acid is sourced from PubChem (CID 22908815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).