chrysen-1-yl (2-methylphenyl) carbonate

C26H18O3 — CID 175197384

IUPACchrysen-1-yl (2-methylphenyl) carbonate
SMILESCc1ccccc1OC(=O)Oc1cccc2c1ccc1c3ccccc3ccc21
InChIInChI=1S/C26H18O3/c1-17-7-2-5-11-24(17)28-26(27)29-25-12-6-10-20-22-14-13-18-8-3-4-9-19(18)21(22)15-16-23(20)25/h2-16H,1H3
InChIKeyXCUOAKBNDXYHNH-UHFFFAOYSA-N
MW378.43 g/mol
LogP7.03
Rot. Bonds2

About chrysen-1-yl (2-methylphenyl) carbonate

chrysen-1-yl (2-methylphenyl) carbonate (PubChem CID 175197384) has the molecular formula C26H18O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is chrysen-1-yl (2-methylphenyl) carbonate.

Molecular Properties

Compound Namechrysen-1-yl (2-methylphenyl) carbonate
PubChem CID175197384
Molecular FormulaC26H18O3
Molecular Weight378.43 g/mol
Exact Mass378.13
IUPAC Namechrysen-1-yl (2-methylphenyl) carbonate
SMILESCc1ccccc1OC(=O)Oc1cccc2c1ccc1c3ccccc3ccc21
InChIInChI=1S/C26H18O3/c1-17-7-2-5-11-24(17)28-26(27)29-25-12-6-10-20-22-14-13-18-8-3-4-9-19(18)21(22)15-16-23(20)25/h2-16H,1H3
InChIKeyXCUOAKBNDXYHNH-UHFFFAOYSA-N
XLogP7.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.43
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

chrysen-1-yl (4-methylphenyl) carbonate
CID 175198162
chrysen-1-yl hexyl carbonate
CID 175200150
(2-methyl-4-nitrophenyl) naphthalen-1-yl carbonate
CID 174691673
bis(2-chloronaphthalen-1-yl) carbonate;dinaphthalen-1-yl carbonate
CID 70561468
methane;1-methylphenanthrene
CID 175001905
bis(2,3-dimethylphenyl) carbonate
CID 23435013
acetic acid;chrysene
CID 175201446
1-ethoxyphenanthrene
CID 19828992
1-O-methyl 4-O-naphthalen-1-yl butanedioate
CID 6611153
(2-butylphenyl) (2-methylphenyl) carbonate
CID 19107215
carbonic acid;1-methylnaphthalene
CID 66808059
naphthalen-1-yl N-methylcarbamate
CID 23447097

Frequently Asked Questions

What is the IUPAC name of chrysen-1-yl (2-methylphenyl) carbonate?
The IUPAC name of chrysen-1-yl (2-methylphenyl) carbonate (CID 175197384) is chrysen-1-yl (2-methylphenyl) carbonate.
What is the SMILES notation for chrysen-1-yl (2-methylphenyl) carbonate?
The canonical SMILES for chrysen-1-yl (2-methylphenyl) carbonate is Cc1ccccc1OC(=O)Oc1cccc2c1ccc1c3ccccc3ccc21.
What is the InChIKey of chrysen-1-yl (2-methylphenyl) carbonate?
The InChIKey is XCUOAKBNDXYHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18O3/c1-17-7-2-5-11-24(17)28-26(27)29-25-12-6-10-20-22-14-13-18-8-3-4-9-19(18)21(22)15-16-23(20)25/h2-16H,1H3.
What are the key properties of chrysen-1-yl (2-methylphenyl) carbonate?
chrysen-1-yl (2-methylphenyl) carbonate has a molecular weight of 378.43 g/mol, XLogP of 7.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chrysen-1-yl (2-methylphenyl) carbonate is sourced from PubChem (CID 175197384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).