(4-methoxyphenyl)methyl N-[(Z)-4-tritylsulfanylbut-3-enyl]carbamate

C32H31NO3S — CID 139702002

IUPAC(4-methoxyphenyl)methyl N-[(Z)-4-tritylsulfanylbut-3-enyl]carbamate
SMILESCOc1ccc(COC(=O)NCC/C=C\SC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H31NO3S/c1-35-30-21-19-26(20-22-30)25-36-31(34)33-23-11-12-24-37-32(27-13-5-2-6-14-27,28-15-7-3-8-16-28)29-17-9-4-10-18-29/h2-10,12-22,24H,11,23,25H2,1H3,(H,33,34)/b24-12-
InChIKeyRHBRMKYRBGFXIM-MSXFZWOLSA-N
MW509.67 g/mol
LogP7.55
Rot. Bonds11

About (4-methoxyphenyl)methyl N-[(Z)-4-tritylsulfanylbut-3-enyl]carbamate

(4-methoxyphenyl)methyl N-[(Z)-4-tritylsulfanylbut-3-enyl]carbamate (PubChem CID 139702002) has the molecular formula C32H31NO3S and a molecular weight of 509.67 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl N-[(Z)-4-tritylsulfanylbut-3-enyl]carbamate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl N-[(Z)-4-tritylsulfanylbut-3-enyl]carbamate
PubChem CID139702002
Molecular FormulaC32H31NO3S
Molecular Weight509.67 g/mol
Exact Mass509.20
IUPAC Name(4-methoxyphenyl)methyl N-[(Z)-4-tritylsulfanylbut-3-enyl]carbamate
SMILESCOc1ccc(COC(=O)NCC/C=C\SC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H31NO3S/c1-35-30-21-19-26(20-22-30)25-36-31(34)33-23-11-12-24-37-32(27-13-5-2-6-14-27,28-15-7-3-8-16-28)29-17-9-4-10-18-29/h2-10,12-22,24H,11,23,25H2,1H3,(H,33,34)/b24-12-
InChIKeyRHBRMKYRBGFXIM-MSXFZWOLSA-N
XLogP7.55
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.67
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl)methyl N-(2-phenylethyl)carbamate
CID 59492005
benzyl N-[4-(2-chloro-4-methoxyphenyl)but-3-enyl]carbamate
CID 170493893
(4-methoxyphenyl)methyl N-(1-cyano-1-phenylethyl)carbamate
CID 57179451
(4-methoxyphenyl)methyl N-[2-(dimethylamino)ethyl]carbamate
CID 127523781
(4-methoxyphenyl)methyl (2S,4S)-2-[[(4-methoxyphenyl)methoxycarbonylamino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 10580598
2-methyl-2-[4-[4-(phenylmethoxycarbonylamino)but-1-enyl]phenyl]propanoic acid
CID 170494879
benzyl N-[5-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypentyl]carbamate
CID 68749958
(4-methoxyphenyl)methyl 2-hydroxy-2,2-diphenylacetate
CID 16577341
benzyl N-[2-(4-methoxyphenyl)ethyl]carbamate;chloromethylbenzene;2-(4-methoxyphenyl)ethanamine
CID 158225317
benzyl N-[4-(4-propylphenyl)but-3-enyl]carbamate
CID 170493851
benzyl N-[2-(methylamino)ethyl]carbamate
CID 10822258
(4-methoxyphenyl)methyl N-(2-phenylethenyl)carbamate
CID 4271861

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl N-[(Z)-4-tritylsulfanylbut-3-enyl]carbamate?
The IUPAC name of (4-methoxyphenyl)methyl N-[(Z)-4-tritylsulfanylbut-3-enyl]carbamate (CID 139702002) is (4-methoxyphenyl)methyl N-[(Z)-4-tritylsulfanylbut-3-enyl]carbamate.
What is the SMILES notation for (4-methoxyphenyl)methyl N-[(Z)-4-tritylsulfanylbut-3-enyl]carbamate?
The canonical SMILES for (4-methoxyphenyl)methyl N-[(Z)-4-tritylsulfanylbut-3-enyl]carbamate is COc1ccc(COC(=O)NCC/C=C\SC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl N-[(Z)-4-tritylsulfanylbut-3-enyl]carbamate?
The InChIKey is RHBRMKYRBGFXIM-MSXFZWOLSA-N. The full InChI is InChI=1S/C32H31NO3S/c1-35-30-21-19-26(20-22-30)25-36-31(34)33-23-11-12-24-37-32(27-13-5-2-6-14-27,28-15-7-3-8-16-28)29-17-9-4-10-18-29/h2-10,12-22,24H,11,23,25H2,1H3,(H,33,34)/b24-12-.
What are the key properties of (4-methoxyphenyl)methyl N-[(Z)-4-tritylsulfanylbut-3-enyl]carbamate?
(4-methoxyphenyl)methyl N-[(Z)-4-tritylsulfanylbut-3-enyl]carbamate has a molecular weight of 509.67 g/mol, XLogP of 7.55, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl N-[(Z)-4-tritylsulfanylbut-3-enyl]carbamate is sourced from PubChem (CID 139702002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).