6-[[6-[(Z)-3-fluoroprop-2-enyl]-5-hydroxycyclohexa-2,4-dien-1-yl]methylideneamino]-3-methyl-7H-benzo[7]annulen-5-ol

C22H22FNO2 — CID 174006335

IUPAC6-[[6-[(Z)-3-fluoroprop-2-enyl]-5-hydroxycyclohexa-2,4-dien-1-yl]methylideneamino]-3-methyl-7H-benzo[7]annulen-5-ol
SMILESCc1ccc2c(c1)C(O)=C(/N=C/C1C=CC=C(O)C1C/C=C\F)CC=C2
InChIInChI=1S/C22H22FNO2/c1-15-10-11-16-5-2-8-20(22(26)19(16)13-15)24-14-17-6-3-9-21(25)18(17)7-4-12-23/h2-6,9-14,17-18,25-26H,7-8H2,1H3/b12-4-,24-14+
InChIKeyYWEHNLDUTNFONF-MZWQABEESA-N
MW351.42 g/mol
LogP5.83
Rot. Bonds4

About 6-[[6-[(Z)-3-fluoroprop-2-enyl]-5-hydroxycyclohexa-2,4-dien-1-yl]methylideneamino]-3-methyl-7H-benzo[7]annulen-5-ol

6-[[6-[(Z)-3-fluoroprop-2-enyl]-5-hydroxycyclohexa-2,4-dien-1-yl]methylideneamino]-3-methyl-7H-benzo[7]annulen-5-ol (PubChem CID 174006335) has the molecular formula C22H22FNO2 and a molecular weight of 351.42 g/mol. Its IUPAC name is 6-[[6-[(Z)-3-fluoroprop-2-enyl]-5-hydroxycyclohexa-2,4-dien-1-yl]methylideneamino]-3-methyl-7H-benzo[7]annulen-5-ol.

Molecular Properties

Compound Name6-[[6-[(Z)-3-fluoroprop-2-enyl]-5-hydroxycyclohexa-2,4-dien-1-yl]methylideneamino]-3-methyl-7H-benzo[7]annulen-5-ol
PubChem CID174006335
Molecular FormulaC22H22FNO2
Molecular Weight351.42 g/mol
Exact Mass351.16
IUPAC Name6-[[6-[(Z)-3-fluoroprop-2-enyl]-5-hydroxycyclohexa-2,4-dien-1-yl]methylideneamino]-3-methyl-7H-benzo[7]annulen-5-ol
SMILESCc1ccc2c(c1)C(O)=C(/N=C/C1C=CC=C(O)C1C/C=C\F)CC=C2
InChIInChI=1S/C22H22FNO2/c1-15-10-11-16-5-2-8-20(22(26)19(16)13-15)24-14-17-6-3-9-21(25)18(17)7-4-12-23/h2-6,9-14,17-18,25-26H,7-8H2,1H3/b12-4-,24-14+
InChIKeyYWEHNLDUTNFONF-MZWQABEESA-N
XLogP5.83
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.42
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[6-[(Z)-3-fluoroprop-2-enyl]-5-hydroxycyclohexa-2,4-dien-1-yl]methylideneamino]-3-methyl-7H-benzo[7]annulen-5-ol?
The IUPAC name of 6-[[6-[(Z)-3-fluoroprop-2-enyl]-5-hydroxycyclohexa-2,4-dien-1-yl]methylideneamino]-3-methyl-7H-benzo[7]annulen-5-ol (CID 174006335) is 6-[[6-[(Z)-3-fluoroprop-2-enyl]-5-hydroxycyclohexa-2,4-dien-1-yl]methylideneamino]-3-methyl-7H-benzo[7]annulen-5-ol.
What is the SMILES notation for 6-[[6-[(Z)-3-fluoroprop-2-enyl]-5-hydroxycyclohexa-2,4-dien-1-yl]methylideneamino]-3-methyl-7H-benzo[7]annulen-5-ol?
The canonical SMILES for 6-[[6-[(Z)-3-fluoroprop-2-enyl]-5-hydroxycyclohexa-2,4-dien-1-yl]methylideneamino]-3-methyl-7H-benzo[7]annulen-5-ol is Cc1ccc2c(c1)C(O)=C(/N=C/C1C=CC=C(O)C1C/C=C\F)CC=C2.
What is the InChIKey of 6-[[6-[(Z)-3-fluoroprop-2-enyl]-5-hydroxycyclohexa-2,4-dien-1-yl]methylideneamino]-3-methyl-7H-benzo[7]annulen-5-ol?
The InChIKey is YWEHNLDUTNFONF-MZWQABEESA-N. The full InChI is InChI=1S/C22H22FNO2/c1-15-10-11-16-5-2-8-20(22(26)19(16)13-15)24-14-17-6-3-9-21(25)18(17)7-4-12-23/h2-6,9-14,17-18,25-26H,7-8H2,1H3/b12-4-,24-14+.
What are the key properties of 6-[[6-[(Z)-3-fluoroprop-2-enyl]-5-hydroxycyclohexa-2,4-dien-1-yl]methylideneamino]-3-methyl-7H-benzo[7]annulen-5-ol?
6-[[6-[(Z)-3-fluoroprop-2-enyl]-5-hydroxycyclohexa-2,4-dien-1-yl]methylideneamino]-3-methyl-7H-benzo[7]annulen-5-ol has a molecular weight of 351.42 g/mol, XLogP of 5.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-[(Z)-3-fluoroprop-2-enyl]-5-hydroxycyclohexa-2,4-dien-1-yl]methylideneamino]-3-methyl-7H-benzo[7]annulen-5-ol is sourced from PubChem (CID 174006335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).