7-[3-(3-bromopropoxy)phenyl]-12-chloro-3,9-dimethoxy-5,6-dihydrobenzo[a]anthracene

C29H26BrClO3 — CID 20737749

IUPAC7-[3-(3-bromopropoxy)phenyl]-12-chloro-3,9-dimethoxy-5,6-dihydrobenzo[a]anthracene
SMILESCOc1ccc2c(c1)CCc1c-2c(Cl)c2ccc(OC)cc2c1-c1cccc(OCCCBr)c1
InChIInChI=1S/C29H26BrClO3/c1-32-20-8-11-23-18(15-20)7-10-25-27(19-5-3-6-22(16-19)34-14-4-13-30)26-17-21(33-2)9-12-24(26)29(31)28(23)25/h3,5-6,8-9,11-12,15-17H,4,7,10,13-14H2,1-2H3
InChIKeySGVRWXZDQXXAAH-UHFFFAOYSA-N
MW537.88 g/mol
LogP8.11
Rot. Bonds7

About 7-[3-(3-bromopropoxy)phenyl]-12-chloro-3,9-dimethoxy-5,6-dihydrobenzo[a]anthracene

7-[3-(3-bromopropoxy)phenyl]-12-chloro-3,9-dimethoxy-5,6-dihydrobenzo[a]anthracene (PubChem CID 20737749) has the molecular formula C29H26BrClO3 and a molecular weight of 537.88 g/mol. Its IUPAC name is 7-[3-(3-bromopropoxy)phenyl]-12-chloro-3,9-dimethoxy-5,6-dihydrobenzo[a]anthracene.

Molecular Properties

Compound Name7-[3-(3-bromopropoxy)phenyl]-12-chloro-3,9-dimethoxy-5,6-dihydrobenzo[a]anthracene
PubChem CID20737749
Molecular FormulaC29H26BrClO3
Molecular Weight537.88 g/mol
Exact Mass536.08
IUPAC Name7-[3-(3-bromopropoxy)phenyl]-12-chloro-3,9-dimethoxy-5,6-dihydrobenzo[a]anthracene
SMILESCOc1ccc2c(c1)CCc1c-2c(Cl)c2ccc(OC)cc2c1-c1cccc(OCCCBr)c1
InChIInChI=1S/C29H26BrClO3/c1-32-20-8-11-23-18(15-20)7-10-25-27(19-5-3-6-22(16-19)34-14-4-13-30)26-17-21(33-2)9-12-24(26)29(31)28(23)25/h3,5-6,8-9,11-12,15-17H,4,7,10,13-14H2,1-2H3
InChIKeySGVRWXZDQXXAAH-UHFFFAOYSA-N
XLogP8.11
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.88
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(3-bromopropoxy)phenyl]-12-chloro-3,9-dimethoxy-5,6-dihydrobenzo[a]anthracene?
The IUPAC name of 7-[3-(3-bromopropoxy)phenyl]-12-chloro-3,9-dimethoxy-5,6-dihydrobenzo[a]anthracene (CID 20737749) is 7-[3-(3-bromopropoxy)phenyl]-12-chloro-3,9-dimethoxy-5,6-dihydrobenzo[a]anthracene.
What is the SMILES notation for 7-[3-(3-bromopropoxy)phenyl]-12-chloro-3,9-dimethoxy-5,6-dihydrobenzo[a]anthracene?
The canonical SMILES for 7-[3-(3-bromopropoxy)phenyl]-12-chloro-3,9-dimethoxy-5,6-dihydrobenzo[a]anthracene is COc1ccc2c(c1)CCc1c-2c(Cl)c2ccc(OC)cc2c1-c1cccc(OCCCBr)c1.
What is the InChIKey of 7-[3-(3-bromopropoxy)phenyl]-12-chloro-3,9-dimethoxy-5,6-dihydrobenzo[a]anthracene?
The InChIKey is SGVRWXZDQXXAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26BrClO3/c1-32-20-8-11-23-18(15-20)7-10-25-27(19-5-3-6-22(16-19)34-14-4-13-30)26-17-21(33-2)9-12-24(26)29(31)28(23)25/h3,5-6,8-9,11-12,15-17H,4,7,10,13-14H2,1-2H3.
What are the key properties of 7-[3-(3-bromopropoxy)phenyl]-12-chloro-3,9-dimethoxy-5,6-dihydrobenzo[a]anthracene?
7-[3-(3-bromopropoxy)phenyl]-12-chloro-3,9-dimethoxy-5,6-dihydrobenzo[a]anthracene has a molecular weight of 537.88 g/mol, XLogP of 8.11, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(3-bromopropoxy)phenyl]-12-chloro-3,9-dimethoxy-5,6-dihydrobenzo[a]anthracene is sourced from PubChem (CID 20737749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).