N-(oxan-2-yloxy)-2-phenylmethoxy-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]acetamide

C42H39NO4S — CID 174445307

IUPACN-(oxan-2-yloxy)-2-phenylmethoxy-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]acetamide
SMILESO=C(COCc1ccccc1)N(OC1CCCCO1)c1cccc(-c2ccc(C3=Cc4ccc5c(c4CC3)CCc3ccccc3-5)s2)c1
InChIInChI=1S/C42H39NO4S/c44-41(28-45-27-29-9-2-1-3-10-29)43(47-42-15-6-7-24-46-42)34-13-8-12-32(26-34)39-22-23-40(48-39)33-18-19-36-31(25-33)17-21-37-35-14-5-4-11-30(35)16-20-38(36)37/h1-5,8-14,17,21-23,25-26,42H,6-7,15-16,18-20,24,27-28H2
InChIKeySYNMETFALXFWDU-UHFFFAOYSA-N
MW653.84 g/mol
LogP9.68
Rot. Bonds9

About N-(oxan-2-yloxy)-2-phenylmethoxy-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]acetamide

N-(oxan-2-yloxy)-2-phenylmethoxy-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]acetamide (PubChem CID 174445307) has the molecular formula C42H39NO4S and a molecular weight of 653.84 g/mol. Its IUPAC name is N-(oxan-2-yloxy)-2-phenylmethoxy-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-(oxan-2-yloxy)-2-phenylmethoxy-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]acetamide
PubChem CID174445307
Molecular FormulaC42H39NO4S
Molecular Weight653.84 g/mol
Exact Mass653.26
IUPAC NameN-(oxan-2-yloxy)-2-phenylmethoxy-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]acetamide
SMILESO=C(COCc1ccccc1)N(OC1CCCCO1)c1cccc(-c2ccc(C3=Cc4ccc5c(c4CC3)CCc3ccccc3-5)s2)c1
InChIInChI=1S/C42H39NO4S/c44-41(28-45-27-29-9-2-1-3-10-29)43(47-42-15-6-7-24-46-42)34-13-8-12-32(26-34)39-22-23-40(48-39)33-18-19-36-31(25-33)17-21-37-35-14-5-4-11-30(35)16-20-38(36)37/h1-5,8-14,17,21-23,25-26,42H,6-7,15-16,18-20,24,27-28H2
InChIKeySYNMETFALXFWDU-UHFFFAOYSA-N
XLogP9.68
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.84
LogP ≤ 59.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(oxan-2-yloxy)-2-propan-2-yloxy-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]acetamide
CID 174431423
ethyl N-(oxan-2-yloxy)-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]carbamate
CID 175238494
tert-butyl N-(oxan-2-yloxy)-N-[[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]methyl]carbamate
CID 175237255
2-(1,1-dioxo-2H-thiopyran-2-yl)acetamide;2-(4-fluorophenoxy)-N-(oxan-2-yloxy)-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]acetamide
CID 174431478
N-methyl-N-(oxan-2-yloxy)-3-[4-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]prop-2-enamide
CID 175238482
3-(cyclohexylmethyl)-1-(oxan-2-yloxy)-1-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]urea;2-(1,1-dioxo-2H-thiopyran-2-yl)acetamide
CID 174445276
N-hydroxy-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]propanamide
CID 174431463
N-hydroxy-2-(methanesulfonamido)-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]acetamide
CID 174431557
tert-butyl 3,4,5,6-tetrahydrochrysene-2-carboxylate
CID 175318145
2-[5-(7-phenyl-5,6-dihydronaphthalen-2-yl)pentoxy]oxane
CID 155222318
benzyl (2S,3S)-2-amino-2-methyl-3-(oxan-2-yloxy)-3-phenylpropanoate
CID 10499333
3-ethoxy-N-(oxan-2-yloxy)-5-phenylthiophene-2-carboxamide
CID 60612363

Frequently Asked Questions

What is the IUPAC name of N-(oxan-2-yloxy)-2-phenylmethoxy-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]acetamide?
The IUPAC name of N-(oxan-2-yloxy)-2-phenylmethoxy-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]acetamide (CID 174445307) is N-(oxan-2-yloxy)-2-phenylmethoxy-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]acetamide.
What is the SMILES notation for N-(oxan-2-yloxy)-2-phenylmethoxy-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]acetamide?
The canonical SMILES for N-(oxan-2-yloxy)-2-phenylmethoxy-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]acetamide is O=C(COCc1ccccc1)N(OC1CCCCO1)c1cccc(-c2ccc(C3=Cc4ccc5c(c4CC3)CCc3ccccc3-5)s2)c1.
What is the InChIKey of N-(oxan-2-yloxy)-2-phenylmethoxy-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]acetamide?
The InChIKey is SYNMETFALXFWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39NO4S/c44-41(28-45-27-29-9-2-1-3-10-29)43(47-42-15-6-7-24-46-42)34-13-8-12-32(26-34)39-22-23-40(48-39)33-18-19-36-31(25-33)17-21-37-35-14-5-4-11-30(35)16-20-38(36)37/h1-5,8-14,17,21-23,25-26,42H,6-7,15-16,18-20,24,27-28H2.
What are the key properties of N-(oxan-2-yloxy)-2-phenylmethoxy-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]acetamide?
N-(oxan-2-yloxy)-2-phenylmethoxy-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]acetamide has a molecular weight of 653.84 g/mol, XLogP of 9.68, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-2-yloxy)-2-phenylmethoxy-N-[3-[5-(3,4,5,6-tetrahydrochrysen-2-yl)thiophen-2-yl]phenyl]acetamide is sourced from PubChem (CID 174445307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).