1-(methoxymethyl)-1,2-dihydrobenzo[j]aceanthrylene

C22H18O — CID 175233426

IUPAC1-(methoxymethyl)-1,2-dihydrobenzo[j]aceanthrylene
SMILESCOCC1Cc2cccc3cc4c(ccc5ccccc54)c1c23
InChIInChI=1S/C22H18O/c1-23-13-17-11-15-6-4-7-16-12-20-18-8-3-2-5-14(18)9-10-19(20)22(17)21(15)16/h2-10,12,17H,11,13H2,1H3
InChIKeyKFMUTDQSFCVADI-UHFFFAOYSA-N
MW298.39 g/mol
LogP5.43
Rot. Bonds2

About 1-(methoxymethyl)-1,2-dihydrobenzo[j]aceanthrylene

1-(methoxymethyl)-1,2-dihydrobenzo[j]aceanthrylene (PubChem CID 175233426) has the molecular formula C22H18O and a molecular weight of 298.39 g/mol. Its IUPAC name is 1-(methoxymethyl)-1,2-dihydrobenzo[j]aceanthrylene.

Molecular Properties

Compound Name1-(methoxymethyl)-1,2-dihydrobenzo[j]aceanthrylene
PubChem CID175233426
Molecular FormulaC22H18O
Molecular Weight298.39 g/mol
Exact Mass298.14
IUPAC Name1-(methoxymethyl)-1,2-dihydrobenzo[j]aceanthrylene
SMILESCOCC1Cc2cccc3cc4c(ccc5ccccc54)c1c23
InChIInChI=1S/C22H18O/c1-23-13-17-11-15-6-4-7-16-12-20-18-8-3-2-5-14(18)9-10-19(20)22(17)21(15)16/h2-10,12,17H,11,13H2,1H3
InChIKeyKFMUTDQSFCVADI-UHFFFAOYSA-N
XLogP5.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.39
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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pentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2(11),3,5,7,9,12,14,16,19-decaene
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6-methoxychrysene
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3-methoxy-1,2-dihydrobenzo[j]aceanthrylene
CID 23615499
2-methyl-2H-benzo[j]aceanthrylene-1,1-diol
CID 19993800
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CID 71409050
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heptacyclo[16.12.0.03,16.04,13.07,12.019,28.022,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene
CID 6431039
octacyclo[16.16.0.02,15.04,13.07,12.019,32.022,31.023,28]tetratriaconta-1(18),2,4(13),5,7,9,11,14,16,19(32),20,22(31),23,25,27,29,33-heptadecaene
CID 173096286
dodecacyclo[29.12.4.42,15.116,20.121,25.126,30.06,11.034,46.035,40.041,45.05,53.012,52]tetrapentaconta-1(44),2(54),3,5(53),6,8,10,12(52),13,15(51),16,18,20(50),21(49),22,24,26(48),27,29,31(47),32,34(46),35,37,39,41(45),42-heptacosaene
CID 140743025
nonacyclo[14.14.2.02,11.03,8.04,29.012,32.019,31.021,30.022,27]dotriaconta-1(31),2(11),3(8),4,6,9,12,14,16(32),17,19,21(30),22,24,26,28-hexadecaene
CID 21083013

Frequently Asked Questions

What is the IUPAC name of 1-(methoxymethyl)-1,2-dihydrobenzo[j]aceanthrylene?
The IUPAC name of 1-(methoxymethyl)-1,2-dihydrobenzo[j]aceanthrylene (CID 175233426) is 1-(methoxymethyl)-1,2-dihydrobenzo[j]aceanthrylene.
What is the SMILES notation for 1-(methoxymethyl)-1,2-dihydrobenzo[j]aceanthrylene?
The canonical SMILES for 1-(methoxymethyl)-1,2-dihydrobenzo[j]aceanthrylene is COCC1Cc2cccc3cc4c(ccc5ccccc54)c1c23.
What is the InChIKey of 1-(methoxymethyl)-1,2-dihydrobenzo[j]aceanthrylene?
The InChIKey is KFMUTDQSFCVADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O/c1-23-13-17-11-15-6-4-7-16-12-20-18-8-3-2-5-14(18)9-10-19(20)22(17)21(15)16/h2-10,12,17H,11,13H2,1H3.
What are the key properties of 1-(methoxymethyl)-1,2-dihydrobenzo[j]aceanthrylene?
1-(methoxymethyl)-1,2-dihydrobenzo[j]aceanthrylene has a molecular weight of 298.39 g/mol, XLogP of 5.43, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methoxymethyl)-1,2-dihydrobenzo[j]aceanthrylene is sourced from PubChem (CID 175233426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).