1-butan-2-yl-4-methylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;[5-methoxy-2-[4-methoxy-2-[methyl-(5-methyl-2-propan-2-ylphenoxy)phosphanyl]oxybenzoyl]phenyl] methyl (5-methyl-2-propan-2-ylphenyl) phosphite

C59H76O8P2 — CID 142850087

IUPAC1-butan-2-yl-4-methylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;[5-methoxy-2-[4-methoxy-2-[methyl-(5-methyl-2-propan-2-ylphenoxy)phosphanyl]oxybenzoyl]phenyl] methyl (5-methyl-2-propan-2-ylphenyl) phosphite
SMILESCCC(C)c1ccc(C)cc1.COc1ccc(C(=O)c2ccc(OC)cc2OP(OC)Oc2cc(C)ccc2C(C)C)c(OP(C)Oc2cc(C)ccc2C(C)C)c1.Cc1ccc(C(C)C)c(C)c1
InChIInChI=1S/C37H44O8P2.2C11H16/c1-23(2)29-15-11-25(5)19-33(29)42-46(10)43-35-21-27(39-7)13-17-31(35)37(38)32-18-14-28(40-8)22-36(32)45-47(41-9)44-34-20-26(6)12-16-30(34)24(3)4;1-8(2)11-6-5-9(3)7-10(11)4;1-4-10(3)11-7-5-9(2)6-8-11/h11-24H,1-10H3;5-8H,1-4H3;5-8,10H,4H2,1-3H3
InChIKeyOLYCGVOKFRZFPT-UHFFFAOYSA-N
MW975.20 g/mol
LogP17.46
Rot. Bonds18

About 1-butan-2-yl-4-methylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;[5-methoxy-2-[4-methoxy-2-[methyl-(5-methyl-2-propan-2-ylphenoxy)phosphanyl]oxybenzoyl]phenyl] methyl (5-methyl-2-propan-2-ylphenyl) phosphite

1-butan-2-yl-4-methylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;[5-methoxy-2-[4-methoxy-2-[methyl-(5-methyl-2-propan-2-ylphenoxy)phosphanyl]oxybenzoyl]phenyl] methyl (5-methyl-2-propan-2-ylphenyl) phosphite (PubChem CID 142850087) has the molecular formula C59H76O8P2 and a molecular weight of 975.20 g/mol. Its IUPAC name is 1-butan-2-yl-4-methylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;[5-methoxy-2-[4-methoxy-2-[methyl-(5-methyl-2-propan-2-ylphenoxy)phosphanyl]oxybenzoyl]phenyl] methyl (5-methyl-2-propan-2-ylphenyl) phosphite.

Molecular Properties

Compound Name1-butan-2-yl-4-methylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;[5-methoxy-2-[4-methoxy-2-[methyl-(5-methyl-2-propan-2-ylphenoxy)phosphanyl]oxybenzoyl]phenyl] methyl (5-methyl-2-propan-2-ylphenyl) phosphite
PubChem CID142850087
Molecular FormulaC59H76O8P2
Molecular Weight975.20 g/mol
Exact Mass974.50
IUPAC Name1-butan-2-yl-4-methylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;[5-methoxy-2-[4-methoxy-2-[methyl-(5-methyl-2-propan-2-ylphenoxy)phosphanyl]oxybenzoyl]phenyl] methyl (5-methyl-2-propan-2-ylphenyl) phosphite
SMILESCCC(C)c1ccc(C)cc1.COc1ccc(C(=O)c2ccc(OC)cc2OP(OC)Oc2cc(C)ccc2C(C)C)c(OP(C)Oc2cc(C)ccc2C(C)C)c1.Cc1ccc(C(C)C)c(C)c1
InChIInChI=1S/C37H44O8P2.2C11H16/c1-23(2)29-15-11-25(5)19-33(29)42-46(10)43-35-21-27(39-7)13-17-31(35)37(38)32-18-14-28(40-8)22-36(32)45-47(41-9)44-34-20-26(6)12-16-30(34)24(3)4;1-8(2)11-6-5-9(3)7-10(11)4;1-4-10(3)11-7-5-9(2)6-8-11/h11-24H,1-10H3;5-8H,1-4H3;5-8,10H,4H2,1-3H3
InChIKeyOLYCGVOKFRZFPT-UHFFFAOYSA-N
XLogP17.46
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.20
LogP ≤ 517.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethane;[2-[4-methoxy-2-[methoxy-(5-methyl-2-propan-2-ylphenoxy)phosphanyl]oxybenzoyl]phenyl] [(2Z,4Z)-5-methyl-2-propan-2-ylhepta-2,4,6-trienyl] (5-methyl-2-propan-2-ylphenyl) phosphite;4-methylpent-1-ene;(E)-pent-2-ene
CID 142850208
2,4-dimethyl-1-propan-2-ylbenzene;[8-[methyl-(5-methyl-2-propan-2-ylphenoxy)phosphanyl]oxy-9,10-dioxoanthracen-1-yl] bis(5-methyl-2-propan-2-ylphenyl) phosphite
CID 142850374
[2-[2-bis(2-methylphenoxy)phosphanyloxy-4-methoxybenzoyl]-5-methoxyphenyl] bis(2-methylphenyl) phosphite
CID 58931668
[2-[2-bis(2-tert-butylphenoxy)phosphanyloxy-4-methoxybenzoyl]-5-methoxyphenyl] (2-tert-butylphenyl) (2-propan-2-ylphenyl) phosphite
CID 58640381
[2-[2-bis(2-methoxyphenoxy)phosphanyloxybenzoyl]-5-methoxyphenyl] bis(2-methoxyphenyl) phosphite
CID 58931610
bis(4-methoxy-2-propan-2-ylphenyl)methanone
CID 139968368
N-(4-butan-2-ylphenyl)-2,4-dimethylbenzamide
CID 4028729
(3,5-dimethoxyphenyl) 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 8758790
[2-[2-bis(2-formylphenoxy)phosphanyloxy-4-methoxybenzoyl]-5-methoxyphenyl] bis(2-formylphenyl) phosphite
CID 89185095
N-[1-(4-methylphenyl)propyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 17328405
N-[1-(4-methoxyphenyl)-3-methylbutyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 133160250
(2S)-2-(2,5-dimethylphenoxy)-N-[(1R)-1-(4-methoxyphenyl)ethyl]butanamide
CID 93487474

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-methylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;[5-methoxy-2-[4-methoxy-2-[methyl-(5-methyl-2-propan-2-ylphenoxy)phosphanyl]oxybenzoyl]phenyl] methyl (5-methyl-2-propan-2-ylphenyl) phosphite?
The IUPAC name of 1-butan-2-yl-4-methylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;[5-methoxy-2-[4-methoxy-2-[methyl-(5-methyl-2-propan-2-ylphenoxy)phosphanyl]oxybenzoyl]phenyl] methyl (5-methyl-2-propan-2-ylphenyl) phosphite (CID 142850087) is 1-butan-2-yl-4-methylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;[5-methoxy-2-[4-methoxy-2-[methyl-(5-methyl-2-propan-2-ylphenoxy)phosphanyl]oxybenzoyl]phenyl] methyl (5-methyl-2-propan-2-ylphenyl) phosphite.
What is the SMILES notation for 1-butan-2-yl-4-methylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;[5-methoxy-2-[4-methoxy-2-[methyl-(5-methyl-2-propan-2-ylphenoxy)phosphanyl]oxybenzoyl]phenyl] methyl (5-methyl-2-propan-2-ylphenyl) phosphite?
The canonical SMILES for 1-butan-2-yl-4-methylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;[5-methoxy-2-[4-methoxy-2-[methyl-(5-methyl-2-propan-2-ylphenoxy)phosphanyl]oxybenzoyl]phenyl] methyl (5-methyl-2-propan-2-ylphenyl) phosphite is CCC(C)c1ccc(C)cc1.COc1ccc(C(=O)c2ccc(OC)cc2OP(OC)Oc2cc(C)ccc2C(C)C)c(OP(C)Oc2cc(C)ccc2C(C)C)c1.Cc1ccc(C(C)C)c(C)c1.
What is the InChIKey of 1-butan-2-yl-4-methylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;[5-methoxy-2-[4-methoxy-2-[methyl-(5-methyl-2-propan-2-ylphenoxy)phosphanyl]oxybenzoyl]phenyl] methyl (5-methyl-2-propan-2-ylphenyl) phosphite?
The InChIKey is OLYCGVOKFRZFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44O8P2.2C11H16/c1-23(2)29-15-11-25(5)19-33(29)42-46(10)43-35-21-27(39-7)13-17-31(35)37(38)32-18-14-28(40-8)22-36(32)45-47(41-9)44-34-20-26(6)12-16-30(34)24(3)4;1-8(2)11-6-5-9(3)7-10(11)4;1-4-10(3)11-7-5-9(2)6-8-11/h11-24H,1-10H3;5-8H,1-4H3;5-8,10H,4H2,1-3H3.
What are the key properties of 1-butan-2-yl-4-methylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;[5-methoxy-2-[4-methoxy-2-[methyl-(5-methyl-2-propan-2-ylphenoxy)phosphanyl]oxybenzoyl]phenyl] methyl (5-methyl-2-propan-2-ylphenyl) phosphite?
1-butan-2-yl-4-methylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;[5-methoxy-2-[4-methoxy-2-[methyl-(5-methyl-2-propan-2-ylphenoxy)phosphanyl]oxybenzoyl]phenyl] methyl (5-methyl-2-propan-2-ylphenyl) phosphite has a molecular weight of 975.20 g/mol, XLogP of 17.46, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-methylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;[5-methoxy-2-[4-methoxy-2-[methyl-(5-methyl-2-propan-2-ylphenoxy)phosphanyl]oxybenzoyl]phenyl] methyl (5-methyl-2-propan-2-ylphenyl) phosphite is sourced from PubChem (CID 142850087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).