3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-[prop-2-ynyl-[3-[(triphenyl-λ5-phosphanylidene)amino]benzoyl]amino]acetate

C40H28F17N2O3P — CID 71620481

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-[prop-2-ynyl-[3-[(triphenyl-λ5-phosphanylidene)amino]benzoyl]amino]acetate
SMILESC#CCN(CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)c1cccc(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C40H28F17N2O3P/c1-2-22-59(25-31(60)62-23-21-33(41,42)34(43,44)35(45,46)36(47,48)37(49,50)38(51,52)39(53,54)40(55,56)57)32(61)26-13-12-14-27(24-26)58-63(28-15-6-3-7-16-28,29-17-8-4-9-18-29)30-19-10-5-11-20-30/h1,3-20,24H,21-23,25H2
InChIKeyRPWVOTUAMPRMKI-UHFFFAOYSA-N
MW938.61 g/mol
LogP10.51
Rot. Bonds17

About 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-[prop-2-ynyl-[3-[(triphenyl-λ5-phosphanylidene)amino]benzoyl]amino]acetate

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-[prop-2-ynyl-[3-[(triphenyl-λ5-phosphanylidene)amino]benzoyl]amino]acetate (PubChem CID 71620481) has the molecular formula C40H28F17N2O3P and a molecular weight of 938.61 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-[prop-2-ynyl-[3-[(triphenyl-λ5-phosphanylidene)amino]benzoyl]amino]acetate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-[prop-2-ynyl-[3-[(triphenyl-λ5-phosphanylidene)amino]benzoyl]amino]acetate
PubChem CID71620481
Molecular FormulaC40H28F17N2O3P
Molecular Weight938.61 g/mol
Exact Mass938.16
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-[prop-2-ynyl-[3-[(triphenyl-λ5-phosphanylidene)amino]benzoyl]amino]acetate
SMILESC#CCN(CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)c1cccc(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C40H28F17N2O3P/c1-2-22-59(25-31(60)62-23-21-33(41,42)34(43,44)35(45,46)36(47,48)37(49,50)38(51,52)39(53,54)40(55,56)57)32(61)26-13-12-14-27(24-26)58-63(28-15-6-3-7-16-28,29-17-8-4-9-18-29)30-19-10-5-11-20-30/h1,3-20,24H,21-23,25H2
InChIKeyRPWVOTUAMPRMKI-UHFFFAOYSA-N
XLogP10.51
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.61
LogP ≤ 510.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-[prop-2-ynyl-[3-[(triphenyl-λ5-phosphanylidene)amino]benzoyl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-[[3-(7-azidoheptanoylamino)benzoyl]-prop-2-ynylamino]acetate
CID 71620492
3,3,4,4,5,5,6,6,6-nonafluorohexyl benzoate
CID 87321833
N,N-bis(prop-2-ynyl)benzamide
CID 11790147
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-phenylundecan-1-one
CID 11146059
N-[(4-methylphenyl)methyl]-N-prop-2-ynyl-3-(trifluoromethyl)benzamide
CID 52763877
ethyl 2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]acetate
CID 87488046
1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 4-O-(2-phenylethyl) 2-(trioxidanylsulfanyl)butanedioate
CID 20783128
N-(3-amino-3-oxopropyl)-N-benzyl-3-(trifluoromethyl)benzamide
CID 17397571
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecyl acetate
CID 121274321
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-pyridin-3-ylpropanoate
CID 102125531
2-[[4-(aminomethyl)benzoyl]-prop-2-ynylamino]acetic acid
CID 79273984
4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxybenzene
CID 86232636

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-[prop-2-ynyl-[3-[(triphenyl-λ5-phosphanylidene)amino]benzoyl]amino]acetate?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-[prop-2-ynyl-[3-[(triphenyl-λ5-phosphanylidene)amino]benzoyl]amino]acetate (CID 71620481) is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-[prop-2-ynyl-[3-[(triphenyl-λ5-phosphanylidene)amino]benzoyl]amino]acetate.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-[prop-2-ynyl-[3-[(triphenyl-λ5-phosphanylidene)amino]benzoyl]amino]acetate?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-[prop-2-ynyl-[3-[(triphenyl-λ5-phosphanylidene)amino]benzoyl]amino]acetate is C#CCN(CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)c1cccc(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-[prop-2-ynyl-[3-[(triphenyl-λ5-phosphanylidene)amino]benzoyl]amino]acetate?
The InChIKey is RPWVOTUAMPRMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28F17N2O3P/c1-2-22-59(25-31(60)62-23-21-33(41,42)34(43,44)35(45,46)36(47,48)37(49,50)38(51,52)39(53,54)40(55,56)57)32(61)26-13-12-14-27(24-26)58-63(28-15-6-3-7-16-28,29-17-8-4-9-18-29)30-19-10-5-11-20-30/h1,3-20,24H,21-23,25H2.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-[prop-2-ynyl-[3-[(triphenyl-λ5-phosphanylidene)amino]benzoyl]amino]acetate?
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-[prop-2-ynyl-[3-[(triphenyl-λ5-phosphanylidene)amino]benzoyl]amino]acetate has a molecular weight of 938.61 g/mol, XLogP of 10.51, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-[prop-2-ynyl-[3-[(triphenyl-λ5-phosphanylidene)amino]benzoyl]amino]acetate is sourced from PubChem (CID 71620481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).