ethane;methyl 1-(3-carbamoylphenyl)-4,7,8,9-tetrahydro-3H-benzo[7]annulene-7-carboxylate

C22H27NO3 — CID 143762410

IUPACethane;methyl 1-(3-carbamoylphenyl)-4,7,8,9-tetrahydro-3H-benzo[7]annulene-7-carboxylate
SMILESCC.COC(=O)C1C=CC2=C(CC1)C(c1cccc(C(N)=O)c1)=CCC2
InChIInChI=1S/C20H21NO3.C2H6/c1-24-20(23)14-9-8-13-4-3-7-17(18(13)11-10-14)15-5-2-6-16(12-15)19(21)22;1-2/h2,5-9,12,14H,3-4,10-11H2,1H3,(H2,21,22);1-2H3
InChIKeyHEJODMRIZPDNTR-UHFFFAOYSA-N
MW353.46 g/mol
LogP4.42
Rot. Bonds3

About ethane;methyl 1-(3-carbamoylphenyl)-4,7,8,9-tetrahydro-3H-benzo[7]annulene-7-carboxylate

ethane;methyl 1-(3-carbamoylphenyl)-4,7,8,9-tetrahydro-3H-benzo[7]annulene-7-carboxylate (PubChem CID 143762410) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is ethane;methyl 1-(3-carbamoylphenyl)-4,7,8,9-tetrahydro-3H-benzo[7]annulene-7-carboxylate.

Molecular Properties

Compound Nameethane;methyl 1-(3-carbamoylphenyl)-4,7,8,9-tetrahydro-3H-benzo[7]annulene-7-carboxylate
PubChem CID143762410
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Nameethane;methyl 1-(3-carbamoylphenyl)-4,7,8,9-tetrahydro-3H-benzo[7]annulene-7-carboxylate
SMILESCC.COC(=O)C1C=CC2=C(CC1)C(c1cccc(C(N)=O)c1)=CCC2
InChIInChI=1S/C20H21NO3.C2H6/c1-24-20(23)14-9-8-13-4-3-7-17(18(13)11-10-14)15-5-2-6-16(12-15)19(21)22;1-2/h2,5-9,12,14H,3-4,10-11H2,1H3,(H2,21,22);1-2H3
InChIKeyHEJODMRIZPDNTR-UHFFFAOYSA-N
XLogP4.42
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 1-(3-carbamoylphenyl)-4,7,8,9-tetrahydro-3H-benzo[7]annulene-7-carboxylate?
The IUPAC name of ethane;methyl 1-(3-carbamoylphenyl)-4,7,8,9-tetrahydro-3H-benzo[7]annulene-7-carboxylate (CID 143762410) is ethane;methyl 1-(3-carbamoylphenyl)-4,7,8,9-tetrahydro-3H-benzo[7]annulene-7-carboxylate.
What is the SMILES notation for ethane;methyl 1-(3-carbamoylphenyl)-4,7,8,9-tetrahydro-3H-benzo[7]annulene-7-carboxylate?
The canonical SMILES for ethane;methyl 1-(3-carbamoylphenyl)-4,7,8,9-tetrahydro-3H-benzo[7]annulene-7-carboxylate is CC.COC(=O)C1C=CC2=C(CC1)C(c1cccc(C(N)=O)c1)=CCC2.
What is the InChIKey of ethane;methyl 1-(3-carbamoylphenyl)-4,7,8,9-tetrahydro-3H-benzo[7]annulene-7-carboxylate?
The InChIKey is HEJODMRIZPDNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3.C2H6/c1-24-20(23)14-9-8-13-4-3-7-17(18(13)11-10-14)15-5-2-6-16(12-15)19(21)22;1-2/h2,5-9,12,14H,3-4,10-11H2,1H3,(H2,21,22);1-2H3.
What are the key properties of ethane;methyl 1-(3-carbamoylphenyl)-4,7,8,9-tetrahydro-3H-benzo[7]annulene-7-carboxylate?
ethane;methyl 1-(3-carbamoylphenyl)-4,7,8,9-tetrahydro-3H-benzo[7]annulene-7-carboxylate has a molecular weight of 353.46 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 1-(3-carbamoylphenyl)-4,7,8,9-tetrahydro-3H-benzo[7]annulene-7-carboxylate is sourced from PubChem (CID 143762410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).