propan-2-yl N-[4-[[2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]phenyl]carbamate

C38H59NO4 — CID 90441694

IUPACpropan-2-yl N-[4-[[2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]phenyl]carbamate
SMILESCc1cc2c(c(C)c1Oc1ccc(NC(=O)OC(C)C)cc1)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
InChIInChI=1S/C38H59NO4/c1-26(2)13-10-14-28(5)15-11-16-29(6)17-12-23-38(9)24-22-34-31(8)36(30(7)25-35(34)43-38)42-33-20-18-32(19-21-33)39-37(40)41-27(3)4/h18-21,25-29H,10-17,22-24H2,1-9H3,(H,39,40)
InChIKeySBXZAUQIOQDTTL-UHFFFAOYSA-N
MW593.89 g/mol
LogP11.58
Rot. Bonds16

About propan-2-yl N-[4-[[2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]phenyl]carbamate

propan-2-yl N-[4-[[2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]phenyl]carbamate (PubChem CID 90441694) has the molecular formula C38H59NO4 and a molecular weight of 593.89 g/mol. Its IUPAC name is propan-2-yl N-[4-[[2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]phenyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[4-[[2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]phenyl]carbamate
PubChem CID90441694
Molecular FormulaC38H59NO4
Molecular Weight593.89 g/mol
Exact Mass593.44
IUPAC Namepropan-2-yl N-[4-[[2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]phenyl]carbamate
SMILESCc1cc2c(c(C)c1Oc1ccc(NC(=O)OC(C)C)cc1)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
InChIInChI=1S/C38H59NO4/c1-26(2)13-10-14-28(5)15-11-16-29(6)17-12-23-38(9)24-22-34-31(8)36(30(7)25-35(34)43-38)42-33-20-18-32(19-21-33)39-37(40)41-27(3)4/h18-21,25-29H,10-17,22-24H2,1-9H3,(H,39,40)
InChIKeySBXZAUQIOQDTTL-UHFFFAOYSA-N
XLogP11.58
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.89
LogP ≤ 511.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 3-[2-[[2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]ethoxy]propanoate
CID 90441693
azanide;dichloroplatinum(2+);2-[[2-(4,8-dimethyltridecyl)-2,5,7-trimethyl-3,4-dihydrochromen-6-yl]oxy]acetic acid;2-[[2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]acetic acid
CID 140653495
[2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 4-diethoxyphosphoryl-4-[ethoxy(methyl)phosphoryl]butanoate
CID 157475143
(2R)-2,5,7,8-tetramethyl-6-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene
CID 11992150
[(2S)-2,5,7,8-tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] acetate
CID 7059472
[2,8-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] dihydrogen phosphate
CID 11600375
[2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2,2,2-trifluoroacetate
CID 91738490
[2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] 2-(dimethylamino)acetate
CID 11605771
[(2S)-2,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 4-bromobenzoate
CID 164511032
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]acetamide
CID 134811997
7-[[2-(4,8-dimethylnonyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]heptanoic acid
CID 59545061
CID 101373160
CID 101373160

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-[[2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]phenyl]carbamate?
The IUPAC name of propan-2-yl N-[4-[[2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]phenyl]carbamate (CID 90441694) is propan-2-yl N-[4-[[2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]phenyl]carbamate.
What is the SMILES notation for propan-2-yl N-[4-[[2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]phenyl]carbamate?
The canonical SMILES for propan-2-yl N-[4-[[2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]phenyl]carbamate is Cc1cc2c(c(C)c1Oc1ccc(NC(=O)OC(C)C)cc1)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2.
What is the InChIKey of propan-2-yl N-[4-[[2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]phenyl]carbamate?
The InChIKey is SBXZAUQIOQDTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H59NO4/c1-26(2)13-10-14-28(5)15-11-16-29(6)17-12-23-38(9)24-22-34-31(8)36(30(7)25-35(34)43-38)42-33-20-18-32(19-21-33)39-37(40)41-27(3)4/h18-21,25-29H,10-17,22-24H2,1-9H3,(H,39,40).
What are the key properties of propan-2-yl N-[4-[[2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]phenyl]carbamate?
propan-2-yl N-[4-[[2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]phenyl]carbamate has a molecular weight of 593.89 g/mol, XLogP of 11.58, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[4-[[2,5,7-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]phenyl]carbamate is sourced from PubChem (CID 90441694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).