5-chloro-7-methyl-2,3-dipropoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene

C18H27ClO2 — CID 63513543

IUPAC5-chloro-7-methyl-2,3-dipropoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene
SMILESCCCOc1cc2c(cc1OCCC)C(Cl)CC(C)CC2
InChIInChI=1S/C18H27ClO2/c1-4-8-20-17-11-14-7-6-13(3)10-16(19)15(14)12-18(17)21-9-5-2/h11-13,16H,4-10H2,1-3H3
InChIKeyRWTHCHYBGOJFGG-UHFFFAOYSA-N
MW310.87 g/mol
LogP5.52
Rot. Bonds6

About 5-chloro-7-methyl-2,3-dipropoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene

5-chloro-7-methyl-2,3-dipropoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene (PubChem CID 63513543) has the molecular formula C18H27ClO2 and a molecular weight of 310.87 g/mol. Its IUPAC name is 5-chloro-7-methyl-2,3-dipropoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene.

Molecular Properties

Compound Name5-chloro-7-methyl-2,3-dipropoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene
PubChem CID63513543
Molecular FormulaC18H27ClO2
Molecular Weight310.87 g/mol
Exact Mass310.17
IUPAC Name5-chloro-7-methyl-2,3-dipropoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene
SMILESCCCOc1cc2c(cc1OCCC)C(Cl)CC(C)CC2
InChIInChI=1S/C18H27ClO2/c1-4-8-20-17-11-14-7-6-13(3)10-16(19)15(14)12-18(17)21-9-5-2/h11-13,16H,4-10H2,1-3H3
InChIKeyRWTHCHYBGOJFGG-UHFFFAOYSA-N
XLogP5.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.87
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-2,3-dipropoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
CID 62943696
1-chloro-5,6-dimethoxy-2,3-dihydro-1H-indene
CID 82024117
5-bromo-7,8-dipropoxy-1,2,4,5-tetrahydro-3-benzoxepine
CID 62736375
(1S)-4-methyl-6,7-dipropoxy-1,2,3,4-tetrahydronaphthalen-1-ol
CID 115417778
2,3,6,7-tetrapropoxyanthracene
CID 102343273
1-(3-chloropropyl)-1-methyl-7,8-dipropoxy-3,3a,5,9b-tetrahydro-2H-cyclopenta[c]isothiochromene
CID 20522994
N-[(5-bromo-2-propoxyphenyl)methyl]-3-methylcyclopentan-1-amine
CID 114544000
1-[(E)-2-(4-chlorophenyl)ethenyl]-6,7-dipropoxy-1,2,3,4-tetrahydroisoquinoline
CID 22158168
2,3,6,7,10,11-hexapropoxytriphenylene
CID 15531608
1-chloro-6,7-diethoxy-4-methyl-1,2,3,4-tetrahydronaphthalene
CID 113305881
5-chloro-N-(3-methylcyclohexyl)-2-propoxyaniline
CID 63452896
6,7-dipropoxy-3,4-dihydro-2H-naphthalen-1-one
CID 10084070

Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-methyl-2,3-dipropoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The IUPAC name of 5-chloro-7-methyl-2,3-dipropoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene (CID 63513543) is 5-chloro-7-methyl-2,3-dipropoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene.
What is the SMILES notation for 5-chloro-7-methyl-2,3-dipropoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The canonical SMILES for 5-chloro-7-methyl-2,3-dipropoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene is CCCOc1cc2c(cc1OCCC)C(Cl)CC(C)CC2.
What is the InChIKey of 5-chloro-7-methyl-2,3-dipropoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The InChIKey is RWTHCHYBGOJFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClO2/c1-4-8-20-17-11-14-7-6-13(3)10-16(19)15(14)12-18(17)21-9-5-2/h11-13,16H,4-10H2,1-3H3.
What are the key properties of 5-chloro-7-methyl-2,3-dipropoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
5-chloro-7-methyl-2,3-dipropoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene has a molecular weight of 310.87 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-methyl-2,3-dipropoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene is sourced from PubChem (CID 63513543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).