4-chloro-1-ethyl-6-methylidene-5,7,8,9-tetrahydrobenzo[7]annulene;4-chloro-1-methoxy-6-methylidene-5,7,8,9-tetrahydrobenzo[7]annulen-2-amine;methane

C28H37Cl2NO — CID 145111680

IUPAC4-chloro-1-ethyl-6-methylidene-5,7,8,9-tetrahydrobenzo[7]annulene;4-chloro-1-methoxy-6-methylidene-5,7,8,9-tetrahydrobenzo[7]annulen-2-amine;methane
SMILESC.C=C1CCCc2c(CC)ccc(Cl)c2C1.C=C1CCCc2c(c(Cl)cc(N)c2OC)C1
InChIInChI=1S/C14H17Cl.C13H16ClNO.CH4/c1-3-11-7-8-14(15)13-9-10(2)5-4-6-12(11)13;1-8-4-3-5-9-10(6-8)11(14)7-12(15)13(9)16-2;/h7-8H,2-6,9H2,1H3;7H,1,3-6,15H2,2H3;1H4
InChIKeyUVCVLRKCHULQAF-UHFFFAOYSA-N
MW474.52 g/mol
LogP8.34
Rot. Bonds2

About 4-chloro-1-ethyl-6-methylidene-5,7,8,9-tetrahydrobenzo[7]annulene;4-chloro-1-methoxy-6-methylidene-5,7,8,9-tetrahydrobenzo[7]annulen-2-amine;methane

4-chloro-1-ethyl-6-methylidene-5,7,8,9-tetrahydrobenzo[7]annulene;4-chloro-1-methoxy-6-methylidene-5,7,8,9-tetrahydrobenzo[7]annulen-2-amine;methane (PubChem CID 145111680) has the molecular formula C28H37Cl2NO and a molecular weight of 474.52 g/mol. Its IUPAC name is 4-chloro-1-ethyl-6-methylidene-5,7,8,9-tetrahydrobenzo[7]annulene;4-chloro-1-methoxy-6-methylidene-5,7,8,9-tetrahydrobenzo[7]annulen-2-amine;methane.

Molecular Properties

Compound Name4-chloro-1-ethyl-6-methylidene-5,7,8,9-tetrahydrobenzo[7]annulene;4-chloro-1-methoxy-6-methylidene-5,7,8,9-tetrahydrobenzo[7]annulen-2-amine;methane
PubChem CID145111680
Molecular FormulaC28H37Cl2NO
Molecular Weight474.52 g/mol
Exact Mass473.23
IUPAC Name4-chloro-1-ethyl-6-methylidene-5,7,8,9-tetrahydrobenzo[7]annulene;4-chloro-1-methoxy-6-methylidene-5,7,8,9-tetrahydrobenzo[7]annulen-2-amine;methane
SMILESC.C=C1CCCc2c(CC)ccc(Cl)c2C1.C=C1CCCc2c(c(Cl)cc(N)c2OC)C1
InChIInChI=1S/C14H17Cl.C13H16ClNO.CH4/c1-3-11-7-8-14(15)13-9-10(2)5-4-6-12(11)13;1-8-4-3-5-9-10(6-8)11(14)7-12(15)13(9)16-2;/h7-8H,2-6,9H2,1H3;7H,1,3-6,15H2,2H3;1H4
InChIKeyUVCVLRKCHULQAF-UHFFFAOYSA-N
XLogP8.34
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.52
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-ethyl-6-methylidene-5,7,8,9-tetrahydrobenzo[7]annulene;4-chloro-1-methoxy-6-methylidene-5,7,8,9-tetrahydrobenzo[7]annulen-2-amine;methane?
The IUPAC name of 4-chloro-1-ethyl-6-methylidene-5,7,8,9-tetrahydrobenzo[7]annulene;4-chloro-1-methoxy-6-methylidene-5,7,8,9-tetrahydrobenzo[7]annulen-2-amine;methane (CID 145111680) is 4-chloro-1-ethyl-6-methylidene-5,7,8,9-tetrahydrobenzo[7]annulene;4-chloro-1-methoxy-6-methylidene-5,7,8,9-tetrahydrobenzo[7]annulen-2-amine;methane.
What is the SMILES notation for 4-chloro-1-ethyl-6-methylidene-5,7,8,9-tetrahydrobenzo[7]annulene;4-chloro-1-methoxy-6-methylidene-5,7,8,9-tetrahydrobenzo[7]annulen-2-amine;methane?
The canonical SMILES for 4-chloro-1-ethyl-6-methylidene-5,7,8,9-tetrahydrobenzo[7]annulene;4-chloro-1-methoxy-6-methylidene-5,7,8,9-tetrahydrobenzo[7]annulen-2-amine;methane is C.C=C1CCCc2c(CC)ccc(Cl)c2C1.C=C1CCCc2c(c(Cl)cc(N)c2OC)C1.
What is the InChIKey of 4-chloro-1-ethyl-6-methylidene-5,7,8,9-tetrahydrobenzo[7]annulene;4-chloro-1-methoxy-6-methylidene-5,7,8,9-tetrahydrobenzo[7]annulen-2-amine;methane?
The InChIKey is UVCVLRKCHULQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl.C13H16ClNO.CH4/c1-3-11-7-8-14(15)13-9-10(2)5-4-6-12(11)13;1-8-4-3-5-9-10(6-8)11(14)7-12(15)13(9)16-2;/h7-8H,2-6,9H2,1H3;7H,1,3-6,15H2,2H3;1H4.
What are the key properties of 4-chloro-1-ethyl-6-methylidene-5,7,8,9-tetrahydrobenzo[7]annulene;4-chloro-1-methoxy-6-methylidene-5,7,8,9-tetrahydrobenzo[7]annulen-2-amine;methane?
4-chloro-1-ethyl-6-methylidene-5,7,8,9-tetrahydrobenzo[7]annulene;4-chloro-1-methoxy-6-methylidene-5,7,8,9-tetrahydrobenzo[7]annulen-2-amine;methane has a molecular weight of 474.52 g/mol, XLogP of 8.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-ethyl-6-methylidene-5,7,8,9-tetrahydrobenzo[7]annulene;4-chloro-1-methoxy-6-methylidene-5,7,8,9-tetrahydrobenzo[7]annulen-2-amine;methane is sourced from PubChem (CID 145111680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).