2-[4-[2-(9-naphthalen-1-yl-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl)ethenyl]phenyl]prop-2-enoic acid

C33H29NO2 — CID 89201282

IUPAC2-[4-[2-(9-naphthalen-1-yl-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl)ethenyl]phenyl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1ccc(C=Cc2ccc3c(c2)C2CCCCC2N3c2cccc3ccccc23)cc1
InChIInChI=1S/C33H29NO2/c1-22(33(35)36)25-18-15-23(16-19-25)13-14-24-17-20-32-29(21-24)28-10-4-5-11-31(28)34(32)30-12-6-8-26-7-2-3-9-27(26)30/h2-3,6-9,12-21,28,31H,1,4-5,10-11H2,(H,35,36)
InChIKeyYIAQBMHQNGWGSG-UHFFFAOYSA-N
MW471.60 g/mol
LogP8.29
Rot. Bonds5

About 2-[4-[2-(9-naphthalen-1-yl-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl)ethenyl]phenyl]prop-2-enoic acid

2-[4-[2-(9-naphthalen-1-yl-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl)ethenyl]phenyl]prop-2-enoic acid (PubChem CID 89201282) has the molecular formula C33H29NO2 and a molecular weight of 471.60 g/mol. Its IUPAC name is 2-[4-[2-(9-naphthalen-1-yl-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl)ethenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[4-[2-(9-naphthalen-1-yl-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl)ethenyl]phenyl]prop-2-enoic acid
PubChem CID89201282
Molecular FormulaC33H29NO2
Molecular Weight471.60 g/mol
Exact Mass471.22
IUPAC Name2-[4-[2-(9-naphthalen-1-yl-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl)ethenyl]phenyl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1ccc(C=Cc2ccc3c(c2)C2CCCCC2N3c2cccc3ccccc23)cc1
InChIInChI=1S/C33H29NO2/c1-22(33(35)36)25-18-15-23(16-19-25)13-14-24-17-20-32-29(21-24)28-10-4-5-11-31(28)34(32)30-12-6-8-26-7-2-3-9-27(26)30/h2-3,6-9,12-21,28,31H,1,4-5,10-11H2,(H,35,36)
InChIKeyYIAQBMHQNGWGSG-UHFFFAOYSA-N
XLogP8.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(9-naphthalen-1-yl-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl)ethenyl]phenyl]prop-2-enoic acid?
The IUPAC name of 2-[4-[2-(9-naphthalen-1-yl-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl)ethenyl]phenyl]prop-2-enoic acid (CID 89201282) is 2-[4-[2-(9-naphthalen-1-yl-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl)ethenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 2-[4-[2-(9-naphthalen-1-yl-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl)ethenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 2-[4-[2-(9-naphthalen-1-yl-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl)ethenyl]phenyl]prop-2-enoic acid is C=C(C(=O)O)c1ccc(C=Cc2ccc3c(c2)C2CCCCC2N3c2cccc3ccccc23)cc1.
What is the InChIKey of 2-[4-[2-(9-naphthalen-1-yl-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl)ethenyl]phenyl]prop-2-enoic acid?
The InChIKey is YIAQBMHQNGWGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29NO2/c1-22(33(35)36)25-18-15-23(16-19-25)13-14-24-17-20-32-29(21-24)28-10-4-5-11-31(28)34(32)30-12-6-8-26-7-2-3-9-27(26)30/h2-3,6-9,12-21,28,31H,1,4-5,10-11H2,(H,35,36).
What are the key properties of 2-[4-[2-(9-naphthalen-1-yl-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl)ethenyl]phenyl]prop-2-enoic acid?
2-[4-[2-(9-naphthalen-1-yl-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl)ethenyl]phenyl]prop-2-enoic acid has a molecular weight of 471.60 g/mol, XLogP of 8.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(9-naphthalen-1-yl-4b,5,6,7,8,8a-hexahydrocarbazol-3-yl)ethenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 89201282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).