carbamic acid;3-methyl-2-(3-phenylprop-2-enoxycarbonylamino)benzoic acid

C19H20N2O6 — CID 69031457

IUPACcarbamic acid;3-methyl-2-(3-phenylprop-2-enoxycarbonylamino)benzoic acid
SMILESCc1cccc(C(=O)O)c1NC(=O)OCC=Cc1ccccc1.NC(=O)O
InChIInChI=1S/C18H17NO4.CH3NO2/c1-13-7-5-11-15(17(20)21)16(13)19-18(22)23-12-6-10-14-8-3-2-4-9-14;2-1(3)4/h2-11H,12H2,1H3,(H,19,22)(H,20,21);2H2,(H,3,4)
InChIKeyPHHWXEAFIHTBLH-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.58
Rot. Bonds5

About carbamic acid;3-methyl-2-(3-phenylprop-2-enoxycarbonylamino)benzoic acid

carbamic acid;3-methyl-2-(3-phenylprop-2-enoxycarbonylamino)benzoic acid (PubChem CID 69031457) has the molecular formula C19H20N2O6 and a molecular weight of 372.38 g/mol. Its IUPAC name is carbamic acid;3-methyl-2-(3-phenylprop-2-enoxycarbonylamino)benzoic acid.

Molecular Properties

Compound Namecarbamic acid;3-methyl-2-(3-phenylprop-2-enoxycarbonylamino)benzoic acid
PubChem CID69031457
Molecular FormulaC19H20N2O6
Molecular Weight372.38 g/mol
Exact Mass372.13
IUPAC Namecarbamic acid;3-methyl-2-(3-phenylprop-2-enoxycarbonylamino)benzoic acid
SMILESCc1cccc(C(=O)O)c1NC(=O)OCC=Cc1ccccc1.NC(=O)O
InChIInChI=1S/C18H17NO4.CH3NO2/c1-13-7-5-11-15(17(20)21)16(13)19-18(22)23-12-6-10-14-8-3-2-4-9-14;2-1(3)4/h2-11H,12H2,1H3,(H,19,22)(H,20,21);2H2,(H,3,4)
InChIKeyPHHWXEAFIHTBLH-UHFFFAOYSA-N
XLogP3.58
TPSA138.95 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

[(E)-3-phenylprop-2-enyl] 2-methylbenzoate
CID 15365126
[(E)-3-phenylprop-2-enyl] N-(2-chloro-4-methylphenyl)carbamate
CID 6115688
2-[(2-aminoacetyl)amino]-3-methylbenzoic acid
CID 69328399
methane;[(E)-3-phenylprop-2-enyl] acetate
CID 161124319
methane;3-phenylprop-2-enyl acetate
CID 161251880
[(E)-3-phenylprop-2-enyl] N-(4-methyl-2-nitrophenyl)carbamate
CID 6185348
2-(benzylcarbamoylamino)-3-methylbenzoic acid
CID 61182875
3-phenylprop-2-enyl 2-(propanoylamino)benzoate
CID 174317231
[(Z)-3-phenylprop-2-enyl] N-(4-methylphenyl)sulfonylcarbamate
CID 102353447
bis[(E)-3-phenylprop-2-enyl] (Z)-but-2-enedioate
CID 70543374
3-phenylprop-2-enyl 2-(ethylamino)benzoate
CID 174405623
[(E)-3-phenylprop-2-enyl] 2,2-dimethyl-3-oxobutanoate
CID 25170861

Frequently Asked Questions

What is the IUPAC name of carbamic acid;3-methyl-2-(3-phenylprop-2-enoxycarbonylamino)benzoic acid?
The IUPAC name of carbamic acid;3-methyl-2-(3-phenylprop-2-enoxycarbonylamino)benzoic acid (CID 69031457) is carbamic acid;3-methyl-2-(3-phenylprop-2-enoxycarbonylamino)benzoic acid.
What is the SMILES notation for carbamic acid;3-methyl-2-(3-phenylprop-2-enoxycarbonylamino)benzoic acid?
The canonical SMILES for carbamic acid;3-methyl-2-(3-phenylprop-2-enoxycarbonylamino)benzoic acid is Cc1cccc(C(=O)O)c1NC(=O)OCC=Cc1ccccc1.NC(=O)O.
What is the InChIKey of carbamic acid;3-methyl-2-(3-phenylprop-2-enoxycarbonylamino)benzoic acid?
The InChIKey is PHHWXEAFIHTBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4.CH3NO2/c1-13-7-5-11-15(17(20)21)16(13)19-18(22)23-12-6-10-14-8-3-2-4-9-14;2-1(3)4/h2-11H,12H2,1H3,(H,19,22)(H,20,21);2H2,(H,3,4).
What are the key properties of carbamic acid;3-methyl-2-(3-phenylprop-2-enoxycarbonylamino)benzoic acid?
carbamic acid;3-methyl-2-(3-phenylprop-2-enoxycarbonylamino)benzoic acid has a molecular weight of 372.38 g/mol, XLogP of 3.58, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbamic acid;3-methyl-2-(3-phenylprop-2-enoxycarbonylamino)benzoic acid is sourced from PubChem (CID 69031457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).