3-(8-chloro-2,2-dimethyl-4-propan-2-yl-7-propan-2-yloxychromen-6-yl)-2-fluoropent-2-enal

C22H28ClFO3 — CID 90786842

IUPAC3-(8-chloro-2,2-dimethyl-4-propan-2-yl-7-propan-2-yloxychromen-6-yl)-2-fluoropent-2-enal
SMILESCCC(=C(F)C=O)c1cc2c(c(Cl)c1OC(C)C)OC(C)(C)C=C2C(C)C
InChIInChI=1S/C22H28ClFO3/c1-8-14(18(24)11-25)15-9-16-17(12(2)3)10-22(6,7)27-21(16)19(23)20(15)26-13(4)5/h9-13H,8H2,1-7H3
InChIKeyQNFGEVNEQJFSQG-UHFFFAOYSA-N
MW394.91 g/mol
LogP6.63
Rot. Bonds6

About 3-(8-chloro-2,2-dimethyl-4-propan-2-yl-7-propan-2-yloxychromen-6-yl)-2-fluoropent-2-enal

3-(8-chloro-2,2-dimethyl-4-propan-2-yl-7-propan-2-yloxychromen-6-yl)-2-fluoropent-2-enal (PubChem CID 90786842) has the molecular formula C22H28ClFO3 and a molecular weight of 394.91 g/mol. Its IUPAC name is 3-(8-chloro-2,2-dimethyl-4-propan-2-yl-7-propan-2-yloxychromen-6-yl)-2-fluoropent-2-enal.

Molecular Properties

Compound Name3-(8-chloro-2,2-dimethyl-4-propan-2-yl-7-propan-2-yloxychromen-6-yl)-2-fluoropent-2-enal
PubChem CID90786842
Molecular FormulaC22H28ClFO3
Molecular Weight394.91 g/mol
Exact Mass394.17
IUPAC Name3-(8-chloro-2,2-dimethyl-4-propan-2-yl-7-propan-2-yloxychromen-6-yl)-2-fluoropent-2-enal
SMILESCCC(=C(F)C=O)c1cc2c(c(Cl)c1OC(C)C)OC(C)(C)C=C2C(C)C
InChIInChI=1S/C22H28ClFO3/c1-8-14(18(24)11-25)15-9-16-17(12(2)3)10-22(6,7)27-21(16)19(23)20(15)26-13(4)5/h9-13H,8H2,1-7H3
InChIKeyQNFGEVNEQJFSQG-UHFFFAOYSA-N
XLogP6.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.91
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(8-chloro-2,2-dimethyl-4-propan-2-yl-7-propan-2-yloxychromen-6-yl)-2-fluoropent-2-enal?
The IUPAC name of 3-(8-chloro-2,2-dimethyl-4-propan-2-yl-7-propan-2-yloxychromen-6-yl)-2-fluoropent-2-enal (CID 90786842) is 3-(8-chloro-2,2-dimethyl-4-propan-2-yl-7-propan-2-yloxychromen-6-yl)-2-fluoropent-2-enal.
What is the SMILES notation for 3-(8-chloro-2,2-dimethyl-4-propan-2-yl-7-propan-2-yloxychromen-6-yl)-2-fluoropent-2-enal?
The canonical SMILES for 3-(8-chloro-2,2-dimethyl-4-propan-2-yl-7-propan-2-yloxychromen-6-yl)-2-fluoropent-2-enal is CCC(=C(F)C=O)c1cc2c(c(Cl)c1OC(C)C)OC(C)(C)C=C2C(C)C.
What is the InChIKey of 3-(8-chloro-2,2-dimethyl-4-propan-2-yl-7-propan-2-yloxychromen-6-yl)-2-fluoropent-2-enal?
The InChIKey is QNFGEVNEQJFSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClFO3/c1-8-14(18(24)11-25)15-9-16-17(12(2)3)10-22(6,7)27-21(16)19(23)20(15)26-13(4)5/h9-13H,8H2,1-7H3.
What are the key properties of 3-(8-chloro-2,2-dimethyl-4-propan-2-yl-7-propan-2-yloxychromen-6-yl)-2-fluoropent-2-enal?
3-(8-chloro-2,2-dimethyl-4-propan-2-yl-7-propan-2-yloxychromen-6-yl)-2-fluoropent-2-enal has a molecular weight of 394.91 g/mol, XLogP of 6.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-chloro-2,2-dimethyl-4-propan-2-yl-7-propan-2-yloxychromen-6-yl)-2-fluoropent-2-enal is sourced from PubChem (CID 90786842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).