[3-(butanoyloxymethoxycarbonylamino)-3-(4-chlorophenyl)propoxy]-methyl-oxophosphanium

C16H22ClNO6P+ — CID 67200030

IUPAC[3-(butanoyloxymethoxycarbonylamino)-3-(4-chlorophenyl)propoxy]-methyl-oxophosphanium
SMILESCCCC(=O)OCOC(=O)NC(CCO[P+](C)=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H21ClNO6P/c1-3-4-15(19)22-11-23-16(20)18-14(9-10-24-25(2)21)12-5-7-13(17)8-6-12/h5-8,14H,3-4,9-11H2,1-2H3/p+1
InChIKeyGZHAVANAQKMBNV-UHFFFAOYSA-O
MW390.78 g/mol
LogP4.19
Rot. Bonds10

About [3-(butanoyloxymethoxycarbonylamino)-3-(4-chlorophenyl)propoxy]-methyl-oxophosphanium

[3-(butanoyloxymethoxycarbonylamino)-3-(4-chlorophenyl)propoxy]-methyl-oxophosphanium (PubChem CID 67200030) has the molecular formula C16H22ClNO6P+ and a molecular weight of 390.78 g/mol. Its IUPAC name is [3-(butanoyloxymethoxycarbonylamino)-3-(4-chlorophenyl)propoxy]-methyl-oxophosphanium.

Molecular Properties

Compound Name[3-(butanoyloxymethoxycarbonylamino)-3-(4-chlorophenyl)propoxy]-methyl-oxophosphanium
PubChem CID67200030
Molecular FormulaC16H22ClNO6P+
Molecular Weight390.78 g/mol
Exact Mass390.09
IUPAC Name[3-(butanoyloxymethoxycarbonylamino)-3-(4-chlorophenyl)propoxy]-methyl-oxophosphanium
SMILESCCCC(=O)OCOC(=O)NC(CCO[P+](C)=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H21ClNO6P/c1-3-4-15(19)22-11-23-16(20)18-14(9-10-24-25(2)21)12-5-7-13(17)8-6-12/h5-8,14H,3-4,9-11H2,1-2H3/p+1
InChIKeyGZHAVANAQKMBNV-UHFFFAOYSA-O
XLogP4.19
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.78
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-(acetyloxymethoxycarbonylamino)-4-(4-chlorophenyl)butanoate
CID 66755418
sodium 4-(acetyloxymethoxycarbonylamino)-4-(4-chlorophenyl)butanoate
CID 66752918
4-(4-chlorophenyl)-4-[(2-phenylacetyl)oxymethoxycarbonylamino]butanoic acid
CID 66754273
propyl 3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 43020953
4-(4-chlorophenyl)-4-[4-(2-methylpropanoyloxy)butoxycarbonylamino]butanoic acid
CID 66753844
4-(4-chlorophenyl)-4-(thiophene-2-carbonyloxymethoxycarbonylamino)butanoic acid
CID 66842372
N-[1-(4-chlorophenyl)pentyl]acetamide
CID 23652178
sodium 4-(4-chlorophenyl)-4-(1-propanoyloxybutoxycarbonylamino)butanoate
CID 66753606
butyl N-[1-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]carbamate
CID 164518744
[(1R)-1-(4-chlorophenyl)ethyl] butanoate
CID 100924469
3-amino-N-[1-(4-chlorophenyl)propyl]propanamide;hydrochloride
CID 119276743
ethyl 4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-4-oxobutanoate
CID 81356588

Frequently Asked Questions

What is the IUPAC name of [3-(butanoyloxymethoxycarbonylamino)-3-(4-chlorophenyl)propoxy]-methyl-oxophosphanium?
The IUPAC name of [3-(butanoyloxymethoxycarbonylamino)-3-(4-chlorophenyl)propoxy]-methyl-oxophosphanium (CID 67200030) is [3-(butanoyloxymethoxycarbonylamino)-3-(4-chlorophenyl)propoxy]-methyl-oxophosphanium.
What is the SMILES notation for [3-(butanoyloxymethoxycarbonylamino)-3-(4-chlorophenyl)propoxy]-methyl-oxophosphanium?
The canonical SMILES for [3-(butanoyloxymethoxycarbonylamino)-3-(4-chlorophenyl)propoxy]-methyl-oxophosphanium is CCCC(=O)OCOC(=O)NC(CCO[P+](C)=O)c1ccc(Cl)cc1.
What is the InChIKey of [3-(butanoyloxymethoxycarbonylamino)-3-(4-chlorophenyl)propoxy]-methyl-oxophosphanium?
The InChIKey is GZHAVANAQKMBNV-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H21ClNO6P/c1-3-4-15(19)22-11-23-16(20)18-14(9-10-24-25(2)21)12-5-7-13(17)8-6-12/h5-8,14H,3-4,9-11H2,1-2H3/p+1.
What are the key properties of [3-(butanoyloxymethoxycarbonylamino)-3-(4-chlorophenyl)propoxy]-methyl-oxophosphanium?
[3-(butanoyloxymethoxycarbonylamino)-3-(4-chlorophenyl)propoxy]-methyl-oxophosphanium has a molecular weight of 390.78 g/mol, XLogP of 4.19, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(butanoyloxymethoxycarbonylamino)-3-(4-chlorophenyl)propoxy]-methyl-oxophosphanium is sourced from PubChem (CID 67200030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).