tert-butyl [amino-[2-chloro-4-[5-ethyl-2-(methoxymethoxy)phenyl]sulfanylphenyl]-dimethoxy-λ5-phosphanyl]formate;1-(2-methylbutoxy)pentane

C33H55ClNO7PS — CID 175274341

IUPACtert-butyl [amino-[2-chloro-4-[5-ethyl-2-(methoxymethoxy)phenyl]sulfanylphenyl]-dimethoxy-λ5-phosphanyl]formate;1-(2-methylbutoxy)pentane
SMILESCCCCCOCC(C)CC.CCc1ccc(OCOC)c(Sc2ccc(P(N)(OC)(OC)C(=O)OC(C)(C)C)c(Cl)c2)c1
InChIInChI=1S/C23H33ClNO6PS.C10H22O/c1-8-16-9-11-19(30-15-27-5)21(13-16)33-17-10-12-20(18(24)14-17)32(25,28-6,29-7)22(26)31-23(2,3)4;1-4-6-7-8-11-9-10(3)5-2/h9-14H,8,15,25H2,1-7H3;10H,4-9H2,1-3H3
InChIKeySAOKUYWZVUUGCK-UHFFFAOYSA-N
MW676.30 g/mol
LogP9.39
Rot. Bonds17

About tert-butyl [amino-[2-chloro-4-[5-ethyl-2-(methoxymethoxy)phenyl]sulfanylphenyl]-dimethoxy-λ5-phosphanyl]formate;1-(2-methylbutoxy)pentane

tert-butyl [amino-[2-chloro-4-[5-ethyl-2-(methoxymethoxy)phenyl]sulfanylphenyl]-dimethoxy-λ5-phosphanyl]formate;1-(2-methylbutoxy)pentane (PubChem CID 175274341) has the molecular formula C33H55ClNO7PS and a molecular weight of 676.30 g/mol. Its IUPAC name is tert-butyl [amino-[2-chloro-4-[5-ethyl-2-(methoxymethoxy)phenyl]sulfanylphenyl]-dimethoxy-λ5-phosphanyl]formate;1-(2-methylbutoxy)pentane.

Molecular Properties

Compound Nametert-butyl [amino-[2-chloro-4-[5-ethyl-2-(methoxymethoxy)phenyl]sulfanylphenyl]-dimethoxy-λ5-phosphanyl]formate;1-(2-methylbutoxy)pentane
PubChem CID175274341
Molecular FormulaC33H55ClNO7PS
Molecular Weight676.30 g/mol
Exact Mass675.31
IUPAC Nametert-butyl [amino-[2-chloro-4-[5-ethyl-2-(methoxymethoxy)phenyl]sulfanylphenyl]-dimethoxy-λ5-phosphanyl]formate;1-(2-methylbutoxy)pentane
SMILESCCCCCOCC(C)CC.CCc1ccc(OCOC)c(Sc2ccc(P(N)(OC)(OC)C(=O)OC(C)(C)C)c(Cl)c2)c1
InChIInChI=1S/C23H33ClNO6PS.C10H22O/c1-8-16-9-11-19(30-15-27-5)21(13-16)33-17-10-12-20(18(24)14-17)32(25,28-6,29-7)22(26)31-23(2,3)4;1-4-6-7-8-11-9-10(3)5-2/h9-14H,8,15,25H2,1-7H3;10H,4-9H2,1-3H3
InChIKeySAOKUYWZVUUGCK-UHFFFAOYSA-N
XLogP9.39
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.30
LogP ≤ 59.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-methylbutyl] 3-chloro-4-(4-hexoxybenzoyl)oxybenzoate
CID 14533580
tert-butyl N-[(3S)-1-[2-chloro-4-[5-ethoxy-2-(methoxymethoxy)phenyl]sulfanylphenyl]-3-formylhexan-3-yl]carbamate
CID 88547626
tert-butyl N-[(2S)-4-[2-chloro-4-[5-cyclopropyl-2-(methoxymethoxy)phenyl]sulfanylphenyl]-1-hydroxy-2-methylbutan-2-yl]carbamate
CID 67287699
tert-butyl N-[(3S)-1-[2-chloro-4-[5-cyclopropyl-2-(methoxymethoxy)phenyl]sulfanylphenyl]-3-(dimethoxyphosphoryloxymethyl)hexan-3-yl]carbamate
CID 67288260
4-ethyl-1,2-bis(methoxymethoxy)benzene
CID 59060180
1-[4-(3-chloro-4-octoxyphenyl)sulfanylphenyl]ethanone
CID 118297057
tert-butyl N-[2-[4-(methoxymethoxy)-3-tributylstannylphenyl]ethyl]carbamate
CID 44518721
(4-decoxyphenyl) 4-[2-[(2S)-2-methylbutoxy]ethyl]benzoate
CID 14793865
2-ethylhexyl 3-[4-chloro-3-(3-methoxypropoxy)phenyl]sulfanylpropanoate
CID 155339755
2-methylbutyl 2-chloro-4-(4-octadecoxybenzoyl)oxybenzoate
CID 14533565
2-methylbutyl 2-chloro-4-(4-hexadecoxybenzoyl)oxybenzoate
CID 14533563
[(2R)-2-methylbutyl] 4-[(6-hexoxynaphthalen-2-yl)oxymethyl]benzoate
CID 14847649

Frequently Asked Questions

What is the IUPAC name of tert-butyl [amino-[2-chloro-4-[5-ethyl-2-(methoxymethoxy)phenyl]sulfanylphenyl]-dimethoxy-λ5-phosphanyl]formate;1-(2-methylbutoxy)pentane?
The IUPAC name of tert-butyl [amino-[2-chloro-4-[5-ethyl-2-(methoxymethoxy)phenyl]sulfanylphenyl]-dimethoxy-λ5-phosphanyl]formate;1-(2-methylbutoxy)pentane (CID 175274341) is tert-butyl [amino-[2-chloro-4-[5-ethyl-2-(methoxymethoxy)phenyl]sulfanylphenyl]-dimethoxy-λ5-phosphanyl]formate;1-(2-methylbutoxy)pentane.
What is the SMILES notation for tert-butyl [amino-[2-chloro-4-[5-ethyl-2-(methoxymethoxy)phenyl]sulfanylphenyl]-dimethoxy-λ5-phosphanyl]formate;1-(2-methylbutoxy)pentane?
The canonical SMILES for tert-butyl [amino-[2-chloro-4-[5-ethyl-2-(methoxymethoxy)phenyl]sulfanylphenyl]-dimethoxy-λ5-phosphanyl]formate;1-(2-methylbutoxy)pentane is CCCCCOCC(C)CC.CCc1ccc(OCOC)c(Sc2ccc(P(N)(OC)(OC)C(=O)OC(C)(C)C)c(Cl)c2)c1.
What is the InChIKey of tert-butyl [amino-[2-chloro-4-[5-ethyl-2-(methoxymethoxy)phenyl]sulfanylphenyl]-dimethoxy-λ5-phosphanyl]formate;1-(2-methylbutoxy)pentane?
The InChIKey is SAOKUYWZVUUGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33ClNO6PS.C10H22O/c1-8-16-9-11-19(30-15-27-5)21(13-16)33-17-10-12-20(18(24)14-17)32(25,28-6,29-7)22(26)31-23(2,3)4;1-4-6-7-8-11-9-10(3)5-2/h9-14H,8,15,25H2,1-7H3;10H,4-9H2,1-3H3.
What are the key properties of tert-butyl [amino-[2-chloro-4-[5-ethyl-2-(methoxymethoxy)phenyl]sulfanylphenyl]-dimethoxy-λ5-phosphanyl]formate;1-(2-methylbutoxy)pentane?
tert-butyl [amino-[2-chloro-4-[5-ethyl-2-(methoxymethoxy)phenyl]sulfanylphenyl]-dimethoxy-λ5-phosphanyl]formate;1-(2-methylbutoxy)pentane has a molecular weight of 676.30 g/mol, XLogP of 9.39, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [amino-[2-chloro-4-[5-ethyl-2-(methoxymethoxy)phenyl]sulfanylphenyl]-dimethoxy-λ5-phosphanyl]formate;1-(2-methylbutoxy)pentane is sourced from PubChem (CID 175274341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).