benzyl N-[4-(4-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]carbamate

C22H19NO4 — CID 22403841

IUPACbenzyl N-[4-(4-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]carbamate
SMILESCOc1ccc(-c2ccc(NC(=O)OCc3ccccc3)cc2)ccc1=O
InChIInChI=1S/C22H19NO4/c1-26-21-14-10-18(9-13-20(21)24)17-7-11-19(12-8-17)23-22(25)27-15-16-5-3-2-4-6-16/h2-14H,15H2,1H3,(H,23,25)
InChIKeyLITWLLXXLLVRGP-UHFFFAOYSA-N
MW361.40 g/mol
LogP4.47
Rot. Bonds5

About benzyl N-[4-(4-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]carbamate

benzyl N-[4-(4-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]carbamate (PubChem CID 22403841) has the molecular formula C22H19NO4 and a molecular weight of 361.40 g/mol. Its IUPAC name is benzyl N-[4-(4-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(4-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]carbamate
PubChem CID22403841
Molecular FormulaC22H19NO4
Molecular Weight361.40 g/mol
Exact Mass361.13
IUPAC Namebenzyl N-[4-(4-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]carbamate
SMILESCOc1ccc(-c2ccc(NC(=O)OCc3ccccc3)cc2)ccc1=O
InChIInChI=1S/C22H19NO4/c1-26-21-14-10-18(9-13-20(21)24)17-7-11-19(12-8-17)23-22(25)27-15-16-5-3-2-4-6-16/h2-14H,15H2,1H3,(H,23,25)
InChIKeyLITWLLXXLLVRGP-UHFFFAOYSA-N
XLogP4.47
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[4-(4-methoxyphenyl)phenyl]carbamate
CID 102104858
benzyl N-[5-(hydroxyamino)-2-methoxyphenyl]carbamate
CID 142143785
benzyl N-(4-amino-3-methoxyphenyl)carbamate
CID 154476991
benzyl N-(4-acetylphenyl)carbamate
CID 2994007
benzyl N-(4-cyanophenyl)carbamate
CID 4935649
benzyl N-[4-(chlorooxymethyl)phenyl]carbamate
CID 70641351
benzyl N-[4-(3-fluoro-5-hydroxyphenyl)phenyl]carbamate
CID 53219805
benzyl N-[4-(3-chloro-5-hydroxyphenyl)phenyl]carbamate
CID 53221594
benzyl N-[4-(2-aminoethyl)phenyl]carbamate
CID 86810400
methyl 6-[4-(phenylmethoxycarbonylamino)phenyl]pyridine-2-carboxylate
CID 70701214
(3,4-dimethoxyphenyl)methyl N-[4-[[4-[(3,4-dimethoxyphenyl)methoxycarbonylamino]phenyl]methyl]phenyl]carbamate
CID 43835656
benzyl N-[4-(4,6-dichloropyrimidin-2-yl)phenyl]carbamate
CID 22618116

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(4-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]carbamate?
The IUPAC name of benzyl N-[4-(4-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]carbamate (CID 22403841) is benzyl N-[4-(4-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]carbamate.
What is the SMILES notation for benzyl N-[4-(4-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]carbamate?
The canonical SMILES for benzyl N-[4-(4-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]carbamate is COc1ccc(-c2ccc(NC(=O)OCc3ccccc3)cc2)ccc1=O.
What is the InChIKey of benzyl N-[4-(4-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]carbamate?
The InChIKey is LITWLLXXLLVRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4/c1-26-21-14-10-18(9-13-20(21)24)17-7-11-19(12-8-17)23-22(25)27-15-16-5-3-2-4-6-16/h2-14H,15H2,1H3,(H,23,25).
What are the key properties of benzyl N-[4-(4-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]carbamate?
benzyl N-[4-(4-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]carbamate has a molecular weight of 361.40 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(4-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]carbamate is sourced from PubChem (CID 22403841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).