[2-[(2-carbamoyloxyphenyl)methyl]phenyl] carbamate;bis(6-hydroxy-2-methylidenehexanoic acid)

C29H38N2O10 — CID 159053286

IUPAC[2-[(2-carbamoyloxyphenyl)methyl]phenyl] carbamate;bis(6-hydroxy-2-methylidenehexanoic acid)
SMILESC=C(CCCCO)C(=O)O.C=C(CCCCO)C(=O)O.NC(=O)Oc1ccccc1Cc1ccccc1OC(N)=O
InChIInChI=1S/C15H14N2O4.2C7H12O3/c16-14(18)20-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)21-15(17)19;2*1-6(7(9)10)4-2-3-5-8/h1-8H,9H2,(H2,16,18)(H2,17,19);2*8H,1-5H2,(H,9,10)
InChIKeyJXNUMEHSNJGZIS-UHFFFAOYSA-N
MW574.63 g/mol
LogP3.77
Rot. Bonds14

About [2-[(2-carbamoyloxyphenyl)methyl]phenyl] carbamate;bis(6-hydroxy-2-methylidenehexanoic acid)

[2-[(2-carbamoyloxyphenyl)methyl]phenyl] carbamate;bis(6-hydroxy-2-methylidenehexanoic acid) (PubChem CID 159053286) has the molecular formula C29H38N2O10 and a molecular weight of 574.63 g/mol. Its IUPAC name is [2-[(2-carbamoyloxyphenyl)methyl]phenyl] carbamate;bis(6-hydroxy-2-methylidenehexanoic acid).

Molecular Properties

Compound Name[2-[(2-carbamoyloxyphenyl)methyl]phenyl] carbamate;bis(6-hydroxy-2-methylidenehexanoic acid)
PubChem CID159053286
Molecular FormulaC29H38N2O10
Molecular Weight574.63 g/mol
Exact Mass574.25
IUPAC Name[2-[(2-carbamoyloxyphenyl)methyl]phenyl] carbamate;bis(6-hydroxy-2-methylidenehexanoic acid)
SMILESC=C(CCCCO)C(=O)O.C=C(CCCCO)C(=O)O.NC(=O)Oc1ccccc1Cc1ccccc1OC(N)=O
InChIInChI=1S/C15H14N2O4.2C7H12O3/c16-14(18)20-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)21-15(17)19;2*1-6(7(9)10)4-2-3-5-8/h1-8H,9H2,(H2,16,18)(H2,17,19);2*8H,1-5H2,(H,9,10)
InChIKeyJXNUMEHSNJGZIS-UHFFFAOYSA-N
XLogP3.77
TPSA219.70 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.63
LogP ≤ 53.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(3-aminoprop-2-enyl)phenyl] carbamate
CID 69028728
2-(2-benzylphenoxy)-2-oxoacetic acid
CID 141025614
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CID 57103859
8-benzoyloxy-2-methylideneoctanoic acid
CID 54049713
2-methylidene-12-phenyldodecanoic acid
CID 54253232
(2-benzyl-4-fluorophenyl) carbamate
CID 150789163
6-(5-hydroxy-2-methylidenepentanoyl)oxy-2-methylidenehexanoic acid
CID 57278988
2,11-dimethylidenedodecanedioic acid
CID 20542368
[2-[(2,5-dimethoxy-4-nitrophenyl)methyl]phenyl] carbamate
CID 151877722
bis(2-amino-2-(hydroxymethyl)propane-1,3-diol);(2-carbamoyloxyphenyl) carbamate
CID 175859022
2-methylidene-4-(2-phenylphenyl)butanoic acid
CID 90170002
6-[2-(4-cyanophenyl)phenoxy]-2-methylidenehexanoic acid
CID 67732042

Frequently Asked Questions

What is the IUPAC name of [2-[(2-carbamoyloxyphenyl)methyl]phenyl] carbamate;bis(6-hydroxy-2-methylidenehexanoic acid)?
The IUPAC name of [2-[(2-carbamoyloxyphenyl)methyl]phenyl] carbamate;bis(6-hydroxy-2-methylidenehexanoic acid) (CID 159053286) is [2-[(2-carbamoyloxyphenyl)methyl]phenyl] carbamate;bis(6-hydroxy-2-methylidenehexanoic acid).
What is the SMILES notation for [2-[(2-carbamoyloxyphenyl)methyl]phenyl] carbamate;bis(6-hydroxy-2-methylidenehexanoic acid)?
The canonical SMILES for [2-[(2-carbamoyloxyphenyl)methyl]phenyl] carbamate;bis(6-hydroxy-2-methylidenehexanoic acid) is C=C(CCCCO)C(=O)O.C=C(CCCCO)C(=O)O.NC(=O)Oc1ccccc1Cc1ccccc1OC(N)=O.
What is the InChIKey of [2-[(2-carbamoyloxyphenyl)methyl]phenyl] carbamate;bis(6-hydroxy-2-methylidenehexanoic acid)?
The InChIKey is JXNUMEHSNJGZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4.2C7H12O3/c16-14(18)20-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)21-15(17)19;2*1-6(7(9)10)4-2-3-5-8/h1-8H,9H2,(H2,16,18)(H2,17,19);2*8H,1-5H2,(H,9,10).
What are the key properties of [2-[(2-carbamoyloxyphenyl)methyl]phenyl] carbamate;bis(6-hydroxy-2-methylidenehexanoic acid)?
[2-[(2-carbamoyloxyphenyl)methyl]phenyl] carbamate;bis(6-hydroxy-2-methylidenehexanoic acid) has a molecular weight of 574.63 g/mol, XLogP of 3.77, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-carbamoyloxyphenyl)methyl]phenyl] carbamate;bis(6-hydroxy-2-methylidenehexanoic acid) is sourced from PubChem (CID 159053286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).