(N-[4-(2-carboxy-6-fluorophenyl)-5-oxotetrazole-1-carbonyl]-4-methoxy-3-phenylmethoxycarbonylanilino)phosphanium

C24H20FN5O7P+ — CID 163913981

IUPAC(N-[4-(2-carboxy-6-fluorophenyl)-5-oxotetrazole-1-carbonyl]-4-methoxy-3-phenylmethoxycarbonylanilino)phosphanium
SMILESCOc1ccc(N([PH3+])C(=O)n2nnn(-c3c(F)cccc3C(=O)O)c2=O)cc1C(=O)OCc1ccccc1
InChIInChI=1S/C24H19FN5O7P/c1-36-19-11-10-15(12-17(19)22(33)37-13-14-6-3-2-4-7-14)30(38)24(35)29-23(34)28(26-27-29)20-16(21(31)32)8-5-9-18(20)25/h2-12H,13,38H2,1H3,(H,31,32)/p+1
InChIKeyQUQABWBEESMTBH-UHFFFAOYSA-O
MW540.42 g/mol
LogP2.63
Rot. Bonds7

About (N-[4-(2-carboxy-6-fluorophenyl)-5-oxotetrazole-1-carbonyl]-4-methoxy-3-phenylmethoxycarbonylanilino)phosphanium

(N-[4-(2-carboxy-6-fluorophenyl)-5-oxotetrazole-1-carbonyl]-4-methoxy-3-phenylmethoxycarbonylanilino)phosphanium (PubChem CID 163913981) has the molecular formula C24H20FN5O7P+ and a molecular weight of 540.42 g/mol. Its IUPAC name is (N-[4-(2-carboxy-6-fluorophenyl)-5-oxotetrazole-1-carbonyl]-4-methoxy-3-phenylmethoxycarbonylanilino)phosphanium.

Molecular Properties

Compound Name(N-[4-(2-carboxy-6-fluorophenyl)-5-oxotetrazole-1-carbonyl]-4-methoxy-3-phenylmethoxycarbonylanilino)phosphanium
PubChem CID163913981
Molecular FormulaC24H20FN5O7P+
Molecular Weight540.42 g/mol
Exact Mass540.11
IUPAC Name(N-[4-(2-carboxy-6-fluorophenyl)-5-oxotetrazole-1-carbonyl]-4-methoxy-3-phenylmethoxycarbonylanilino)phosphanium
SMILESCOc1ccc(N([PH3+])C(=O)n2nnn(-c3c(F)cccc3C(=O)O)c2=O)cc1C(=O)OCc1ccccc1
InChIInChI=1S/C24H19FN5O7P/c1-36-19-11-10-15(12-17(19)22(33)37-13-14-6-3-2-4-7-14)30(38)24(35)29-23(34)28(26-27-29)20-16(21(31)32)8-5-9-18(20)25/h2-12H,13,38H2,1H3,(H,31,32)/p+1
InChIKeyQUQABWBEESMTBH-UHFFFAOYSA-O
XLogP2.63
TPSA145.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.42
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (N-[4-(2-carboxy-6-fluorophenyl)-5-oxotetrazole-1-carbonyl]-4-methoxy-3-phenylmethoxycarbonylanilino)phosphanium?
The IUPAC name of (N-[4-(2-carboxy-6-fluorophenyl)-5-oxotetrazole-1-carbonyl]-4-methoxy-3-phenylmethoxycarbonylanilino)phosphanium (CID 163913981) is (N-[4-(2-carboxy-6-fluorophenyl)-5-oxotetrazole-1-carbonyl]-4-methoxy-3-phenylmethoxycarbonylanilino)phosphanium.
What is the SMILES notation for (N-[4-(2-carboxy-6-fluorophenyl)-5-oxotetrazole-1-carbonyl]-4-methoxy-3-phenylmethoxycarbonylanilino)phosphanium?
The canonical SMILES for (N-[4-(2-carboxy-6-fluorophenyl)-5-oxotetrazole-1-carbonyl]-4-methoxy-3-phenylmethoxycarbonylanilino)phosphanium is COc1ccc(N([PH3+])C(=O)n2nnn(-c3c(F)cccc3C(=O)O)c2=O)cc1C(=O)OCc1ccccc1.
What is the InChIKey of (N-[4-(2-carboxy-6-fluorophenyl)-5-oxotetrazole-1-carbonyl]-4-methoxy-3-phenylmethoxycarbonylanilino)phosphanium?
The InChIKey is QUQABWBEESMTBH-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H19FN5O7P/c1-36-19-11-10-15(12-17(19)22(33)37-13-14-6-3-2-4-7-14)30(38)24(35)29-23(34)28(26-27-29)20-16(21(31)32)8-5-9-18(20)25/h2-12H,13,38H2,1H3,(H,31,32)/p+1.
What are the key properties of (N-[4-(2-carboxy-6-fluorophenyl)-5-oxotetrazole-1-carbonyl]-4-methoxy-3-phenylmethoxycarbonylanilino)phosphanium?
(N-[4-(2-carboxy-6-fluorophenyl)-5-oxotetrazole-1-carbonyl]-4-methoxy-3-phenylmethoxycarbonylanilino)phosphanium has a molecular weight of 540.42 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (N-[4-(2-carboxy-6-fluorophenyl)-5-oxotetrazole-1-carbonyl]-4-methoxy-3-phenylmethoxycarbonylanilino)phosphanium is sourced from PubChem (CID 163913981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).