methyl 2-[4-(4-carbamoylphenyl)cyclohexylidene]acetate

C16H19NO3 — CID 174776582

IUPACmethyl 2-[4-(4-carbamoylphenyl)cyclohexylidene]acetate
SMILESCOC(=O)C=C1CCC(c2ccc(C(N)=O)cc2)CC1
InChIInChI=1S/C16H19NO3/c1-20-15(18)10-11-2-4-12(5-3-11)13-6-8-14(9-7-13)16(17)19/h6-10,12H,2-5H2,1H3,(H2,17,19)/b11-10-
InChIKeyRDSPBKBCERAROW-KHPPLWFESA-N
MW273.33 g/mol
LogP2.54
Rot. Bonds3

About methyl 2-[4-(4-carbamoylphenyl)cyclohexylidene]acetate

methyl 2-[4-(4-carbamoylphenyl)cyclohexylidene]acetate (PubChem CID 174776582) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is methyl 2-[4-(4-carbamoylphenyl)cyclohexylidene]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(4-carbamoylphenyl)cyclohexylidene]acetate
PubChem CID174776582
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Namemethyl 2-[4-(4-carbamoylphenyl)cyclohexylidene]acetate
SMILESCOC(=O)C=C1CCC(c2ccc(C(N)=O)cc2)CC1
InChIInChI=1S/C16H19NO3/c1-20-15(18)10-11-2-4-12(5-3-11)13-6-8-14(9-7-13)16(17)19/h6-10,12H,2-5H2,1H3,(H2,17,19)/b11-10-
InChIKeyRDSPBKBCERAROW-KHPPLWFESA-N
XLogP2.54
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-piperidin-4-ylbenzamide;hydrochloride
CID 68719929
methyl 2-(4-cyclohexylcyclohexylidene)acetate
CID 118992205
ethyl (2E)-2-[(3R)-3-(4-bromophenyl)cyclopentylidene]acetate
CID 59464091
4-(3-methylcyclohexyl)benzamide
CID 54069897
2-[4-(4-carbamoylphenyl)cyclohexyl]acetic acid
CID 174637513
methyl 2-[(4-cyclopentylbenzoyl)amino]propanoate
CID 110487402
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-cyclohexylbenzoate
CID 8538539
ethyl 2-[(3S)-3-[4-(benzhydrylideneamino)phenyl]cyclopentylidene]acetate
CID 86619817
methyl 2-[(4-cyclopentylbenzoyl)amino]acetate
CID 110487395
methyl (Z)-3-[4-(4-hydroxyphenyl)cyclohexyl]prop-2-enoate
CID 42632615
ethane;methyl 4-bromobenzoate;methyl 4-cyclopropylbenzoate
CID 144872712
4-cyclopropylbenzamide;formaldehyde;methanethiol;5-methyl-2,3-dihydro-1H-indene
CID 155718338

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-carbamoylphenyl)cyclohexylidene]acetate?
The IUPAC name of methyl 2-[4-(4-carbamoylphenyl)cyclohexylidene]acetate (CID 174776582) is methyl 2-[4-(4-carbamoylphenyl)cyclohexylidene]acetate.
What is the SMILES notation for methyl 2-[4-(4-carbamoylphenyl)cyclohexylidene]acetate?
The canonical SMILES for methyl 2-[4-(4-carbamoylphenyl)cyclohexylidene]acetate is COC(=O)C=C1CCC(c2ccc(C(N)=O)cc2)CC1.
What is the InChIKey of methyl 2-[4-(4-carbamoylphenyl)cyclohexylidene]acetate?
The InChIKey is RDSPBKBCERAROW-KHPPLWFESA-N. The full InChI is InChI=1S/C16H19NO3/c1-20-15(18)10-11-2-4-12(5-3-11)13-6-8-14(9-7-13)16(17)19/h6-10,12H,2-5H2,1H3,(H2,17,19)/b11-10-.
What are the key properties of methyl 2-[4-(4-carbamoylphenyl)cyclohexylidene]acetate?
methyl 2-[4-(4-carbamoylphenyl)cyclohexylidene]acetate has a molecular weight of 273.33 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-carbamoylphenyl)cyclohexylidene]acetate is sourced from PubChem (CID 174776582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).